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NCID-ZINC02567617

 MMsINC code: MMs02380330
Type: Neutral
Formula: C17H19N5O3
SMILES:   O1C(CO)C(O)CC1n1c2ncnc(NCc3ccccc3)c2nc1
InChI:   InChI=1/C17H19N5O3/c23-8-13-12(24)6-14(25-13)22-10-21-15-16(19-9-20-17(15)22)18-7-11-4-2-1-3-5-11/h1-5,9-10,12-14,23-24H,6-8H2,(H,18,19,20)/t12-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.371 g/mol  logS: -3.21047  SlogP: 1.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487389  Sterimol/B1: 3.06625  Sterimol/B2: 3.52958  Sterimol/B3: 4.03429
  Sterimol/B4: 7.03766  Sterimol/L: 18.2077 
 
 Surface and Volume Properties
  Accessible surface: 610.925  Positive charged surface: 441.105  Negative charged surface: 169.821  Volume: 313.5
  Hydrophobic surface: 402.204  Hydrophilic surface: 208.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.