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AURORAFEINCHEMIE-ZINC06732077

 MMsINC code: MMs00480059
Type: Ionized
Formula: C9H14N3O+
SMILES:   O\N=C(\CCC[NH3+])/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/p+1/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.231 g/mol  logS: -0.15045  SlogP: 0.282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684415  Sterimol/B1: 2.24521  Sterimol/B2: 3.45683  Sterimol/B3: 4.29127
  Sterimol/B4: 5.41005  Sterimol/L: 12.382 
 
 Surface and Volume Properties
  Accessible surface: 405.191  Positive charged surface: 312.484  Negative charged surface: 92.7069  Volume: 185.875
  Hydrophobic surface: 246.515  Hydrophilic surface: 158.676
 
 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:


MMs00480058
AURORAFEINCHEMIE-ZINC06732077