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CHEMBRIDGE-ZINC00086593

 MMsINC code: MMs00586988
Type: Neutral
Formula: C17H20N6
SMILES:   n1n(c(cc1C)C)-c1nnc(n1\N=C\c1ccc(cc1)CC)C
InChI:   InChI=1/C17H20N6/c1-5-15-6-8-16(9-7-15)11-18-23-14(4)19-20-17(23)22-13(3)10-12(2)21-22/h6-11H,5H2,1-4H3/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.389 g/mol  logS: -4.24839  SlogP: 2.83363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609737  Sterimol/B1: 3.40977  Sterimol/B2: 4.10966  Sterimol/B3: 4.6566
  Sterimol/B4: 7.90926  Sterimol/L: 15.827 
 
 Surface and Volume Properties
  Accessible surface: 597.34  Positive charged surface: 373.251  Negative charged surface: 224.089  Volume: 314.25
  Hydrophobic surface: 522.013  Hydrophilic surface: 75.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.