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PUBCHEM-ZINC00719471

 MMsINC code: MMs02732873
Type: Neutral
Formula: C20H19N7O3
SMILES:   O=C1NC(=NC=2NC(C)C(N(C1=2)C(=O)c1cccnc1)C)NC(=O)c1cccnc1
InChI:   InChI=1/C20H19N7O3/c1-11-12(2)27(19(30)14-6-4-8-22-10-14)15-16(23-11)24-20(26-18(15)29)25-17(28)13-5-3-7-21-9-13/h3-12H,1-2H3,(H3,23,24,25,26,28,29)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.418 g/mol  logS: -2.97174  SlogP: 0.3839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526796  Sterimol/B1: 2.16303  Sterimol/B2: 2.94657  Sterimol/B3: 4.91606
  Sterimol/B4: 8.90149  Sterimol/L: 16.8099 
 
 Surface and Volume Properties
  Accessible surface: 611.345  Positive charged surface: 433.74  Negative charged surface: 177.605  Volume: 356.125
  Hydrophobic surface: 402.196  Hydrophilic surface: 209.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.