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PUBCHEM-ZINC06092564

 MMsINC code: MMs03538693
Type: Neutral
Formula: C10H11N5
SMILES:   [nH]1c2cc(ccc2cc1C(N)=N)C(N)=N
InChI:   InChI=1/C10H11N5/c11-9(12)6-2-1-5-3-8(10(13)14)15-7(5)4-6/h1-4,15H,(H3,11,12)(H3,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.233 g/mol  logS: -2.73346  SlogP: 0.73604  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.20474e-07  Sterimol/B1: 2.09712  Sterimol/B2: 2.09787  Sterimol/B3: 2.56025
  Sterimol/B4: 5.74366  Sterimol/L: 13.5254 
 
 Surface and Volume Properties
  Accessible surface: 393.622  Positive charged surface: 225.033  Negative charged surface: 162.766  Volume: 191
  Hydrophobic surface: 142.638  Hydrophilic surface: 250.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03538694
PUBCHEM-ZINC06092564