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CHEMBRIDGE-ZINC04037538

 MMsINC code: MMs00760312
Type: Tautomer
Formula: C18H19N5
SMILES:   n1c2c(n(CCC)c1Nc1nc3c(n1C)cccc3)cccc2
InChI:   InChI=1/C18H19N5/c1-3-12-23-16-11-7-5-9-14(16)20-18(23)21-17-19-13-8-4-6-10-15(13)22(17)2/h4-11H,3,12H2,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.385 g/mol  logS: -5.36508  SlogP: 4.7022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024651  Sterimol/B1: 2.10504  Sterimol/B2: 2.45126  Sterimol/B3: 3.19217
  Sterimol/B4: 9.71185  Sterimol/L: 15.6351 
 
 Surface and Volume Properties
  Accessible surface: 568.885  Positive charged surface: 375.76  Negative charged surface: 193.125  Volume: 306
  Hydrophobic surface: 492.806  Hydrophilic surface: 76.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00760311
CHEMBRIDGE-ZINC04037538