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PUBCHEM-ZINC05892584

 MMsINC code: MMs03432429
Type: Neutral
Formula: C9H10N4
SMILES:   n1c(N)c2c(nc1N)cc(cc2)C
InChI:   InChI=1/C9H10N4/c1-5-2-3-6-7(4-5)12-9(11)13-8(6)10/h2-4H,1H3,(H4,10,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.2547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.207 g/mol  logS: -2.9631  SlogP: 1.10262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101744  Sterimol/B1: 2.10413  Sterimol/B2: 2.51229  Sterimol/B3: 3.49005
  Sterimol/B4: 5.19681  Sterimol/L: 11.44 
 
 Surface and Volume Properties
  Accessible surface: 368.255  Positive charged surface: 240.633  Negative charged surface: 122.312  Volume: 165.5
  Hydrophobic surface: 184.646  Hydrophilic surface: 183.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.