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AURORAFEINCHEMIE-ZINC06732075

 MMsINC code: MMs00480057
Type: Ionized
Formula: C9H14N3O+
SMILES:   O\N=C(\CCC[NH3+])/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/p+1/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.231 g/mol  logS: 0.00247  SlogP: 0.282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654404  Sterimol/B1: 2.41103  Sterimol/B2: 3.20275  Sterimol/B3: 4.47543
  Sterimol/B4: 5.28021  Sterimol/L: 12.7208 
 
 Surface and Volume Properties
  Accessible surface: 405.301  Positive charged surface: 321.965  Negative charged surface: 83.3352  Volume: 186.75
  Hydrophobic surface: 236.125  Hydrophilic surface: 169.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00480056
AURORAFEINCHEMIE-ZINC06732075