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PUBCHEM-ZINC06228610

 MMsINC code: MMs03623662
Type: Neutral
Formula: C17H19N5O5
SMILES:   O1C(CO)C(O)CC1n1c2N=C(NC(=O)c2nc1OCc1ccccc1)N
InChI:   InChI=1/C17H19N5O5/c18-16-20-14-13(15(25)21-16)19-17(26-8-9-4-2-1-3-5-9)22(14)12-6-10(24)11(7-23)27-12/h1-5,10-12,23-24H,6-8H2,(H3,18,20,21,25)/t10-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.369 g/mol  logS: -3.48999  SlogP: 0.1543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956777  Sterimol/B1: 3.45124  Sterimol/B2: 3.75071  Sterimol/B3: 5.64809
  Sterimol/B4: 5.96334  Sterimol/L: 16.4145 
 
 Surface and Volume Properties
  Accessible surface: 615.015  Positive charged surface: 418.379  Negative charged surface: 196.637  Volume: 324.375
  Hydrophobic surface: 342.039  Hydrophilic surface: 272.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.