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NCID-ZINC06019875

 MMsINC code: MMs02518184
Type: Neutral
Formula: C16H18N8
SMILES:   [nH]1cccc1\C=C(/C#N)\c1nc(nc(n1)N)N1N=C(CC1(C)C)C
InChI:   InChI=1/C16H18N8/c1-10-8-16(2,3)24(23-10)15-21-13(20-14(18)22-15)11(9-17)7-12-5-4-6-19-12/h4-7,19H,8H2,1-3H3,(H2,18,20,21,22)/b11-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.376 g/mol  logS: -3.35781  SlogP: 2.21068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586429  Sterimol/B1: 3.26948  Sterimol/B2: 3.96677  Sterimol/B3: 4.27541
  Sterimol/B4: 6.83864  Sterimol/L: 15.1029 
 
 Surface and Volume Properties
  Accessible surface: 570.993  Positive charged surface: 359.006  Negative charged surface: 211.987  Volume: 309.75
  Hydrophobic surface: 340.529  Hydrophilic surface: 230.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.