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AURORAFEINCHEMIE-ZINC06732075

 MMsINC code: MMs00480056
Type: Neutral
Formula: C9H13N3O
SMILES:   O\N=C(\CCCN)/c1ccncc1
InChI:   InChI=1/C9H13N3O/c10-5-1-2-9(12-13)8-3-6-11-7-4-8/h3-4,6-7,13H,1-2,5,10H2/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.223 g/mol  logS: -0.02192  SlogP: 0.9988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793457  Sterimol/B1: 2.63972  Sterimol/B2: 3.29528  Sterimol/B3: 4.53298
  Sterimol/B4: 5.23616  Sterimol/L: 12.3728 
 
 Surface and Volume Properties
  Accessible surface: 396.79  Positive charged surface: 302.291  Negative charged surface: 94.4988  Volume: 182.125
  Hydrophobic surface: 243.866  Hydrophilic surface: 152.924
 
 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


MMs00480057
AURORAFEINCHEMIE-ZINC06732075