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IFLAB-ZINC04063173

 MMsINC code: MMs02011548
Type: Tautomer
Formula: C14H15N7
SMILES:   [nH]1c2ncnc(N\N=C/c3ccc(N(C)C)cc3)c2nc1
InChI:   InChI=1/C14H15N7/c1-21(2)11-5-3-10(4-6-11)7-19-20-14-12-13(16-8-15-12)17-9-18-14/h3-9H,1-2H3,(H2,15,16,17,18,20)/b19-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.323 g/mol  logS: -3.33264  SlogP: 1.8649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348766  Sterimol/B1: 2.51519  Sterimol/B2: 2.84027  Sterimol/B3: 3.75392
  Sterimol/B4: 7.6627  Sterimol/L: 14.8452 
 
 Surface and Volume Properties
  Accessible surface: 524.595  Positive charged surface: 421.572  Negative charged surface: 103.023  Volume: 268.625
  Hydrophobic surface: 364.448  Hydrophilic surface: 160.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs02011545
IFLAB-ZINC04063173