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PUBCHEM-ZINC02047317

 MMsINC code: MMs02865332
Type: Neutral
Formula: C9H10N4
SMILES:   [nH]1c2cc(ccc2nc1C)C(N)=N
InChI:   InChI=1/C9H10N4/c1-5-12-7-3-2-6(9(10)11)4-8(7)13-5/h2-4H,1H3,(H3,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.207 g/mol  logS: -2.24975  SlogP: 1.15539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00775487  Sterimol/B1: 2.09809  Sterimol/B2: 2.51204  Sterimol/B3: 3.74589
  Sterimol/B4: 4.47362  Sterimol/L: 12.665 
 
 Surface and Volume Properties
  Accessible surface: 371.003  Positive charged surface: 227.513  Negative charged surface: 143.49  Volume: 167.625
  Hydrophobic surface: 210.108  Hydrophilic surface: 160.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs02865333
PUBCHEM-ZINC02047317