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PUBCHEM-ZINC06322424

 MMsINC code: MMs03674423
Type: Neutral
Formula: C9H11N5
SMILES:   [nH]1nc(nc1CCN)-c1cccnc1
InChI:   InChI=1/C9H11N5/c10-4-3-8-12-9(14-13-8)7-2-1-5-11-6-7/h1-2,5-6H,3-4,10H2,(H,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.222 g/mol  logS: -0.96911  SlogP: 0.36787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252348  Sterimol/B1: 2.62729  Sterimol/B2: 3.3474  Sterimol/B3: 3.87631
  Sterimol/B4: 3.94991  Sterimol/L: 13.6945 
 
 Surface and Volume Properties
  Accessible surface: 406.007  Positive charged surface: 314.773  Negative charged surface: 91.2335  Volume: 183.5
  Hydrophobic surface: 256.284  Hydrophilic surface: 149.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03674424
PUBCHEM-ZINC06322424