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AURORAFEINCHEMIE-ZINC06732077

 MMsINC code: MMs00480058
Type: Neutral
Formula: C9H13N3O
SMILES:   O\N=C(\CCCN)/c1ncccc1
InChI:   InChI=1/C9H13N3O/c10-6-3-5-9(12-13)8-4-1-2-7-11-8/h1-2,4,7,13H,3,5-6,10H2/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.223 g/mol  logS: -0.17484  SlogP: 0.9988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068607  Sterimol/B1: 2.49269  Sterimol/B2: 3.43614  Sterimol/B3: 4.39198
  Sterimol/B4: 5.22158  Sterimol/L: 12.3655 
 
 Surface and Volume Properties
  Accessible surface: 404.9  Positive charged surface: 295.669  Negative charged surface: 109.23  Volume: 182.625
  Hydrophobic surface: 258.811  Hydrophilic surface: 146.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00480059
AURORAFEINCHEMIE-ZINC06732077