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CHEMBLOCK-ZINC06110178

 MMsINC code: MMs00581163
Type: Tautomer
Formula: C16H17N7
SMILES:   n1c(nc(nc1NCC=C)-n1ccnc1)N(C)c1ccccc1
InChI:   InChI=1/C16H17N7/c1-3-9-18-14-19-15(22(2)13-7-5-4-6-8-13)21-16(20-14)23-11-10-17-12-23/h3-8,10-12H,1,9H2,2H3,(H,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.67733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.361 g/mol  logS: -4.62147  SlogP: 2.4231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595763  Sterimol/B1: 2.99793  Sterimol/B2: 3.41544  Sterimol/B3: 3.82883
  Sterimol/B4: 9.95753  Sterimol/L: 14.3894 
 
 Surface and Volume Properties
  Accessible surface: 583.965  Positive charged surface: 408.04  Negative charged surface: 175.925  Volume: 303.875
  Hydrophobic surface: 429.013  Hydrophilic surface: 154.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00581162
CHEMBLOCK-ZINC06110178