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CHEMBRIDGE-ZINC00288882

 MMsINC code: MMs00601762
Type: Tautomer
Formula: C12H15N5
SMILES:   n1c(c2c(nc1NC(N)=N)cc(cc2)C)CC
InChI:   InChI=1/C12H15N5/c1-3-9-8-5-4-7(2)6-10(8)16-12(15-9)17-11(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.139122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.287 g/mol  logS: -4.0753  SlogP: 1.80596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046731  Sterimol/B1: 2.06893  Sterimol/B2: 2.48337  Sterimol/B3: 3.42286
  Sterimol/B4: 8.8432  Sterimol/L: 12.7076 
 
 Surface and Volume Properties
  Accessible surface: 456.211  Positive charged surface: 303.603  Negative charged surface: 147.879  Volume: 225.5
  Hydrophobic surface: 263.384  Hydrophilic surface: 192.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00601761
CHEMBRIDGE-ZINC00288882