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ASINEX-ZINC04454049

 MMsINC code: MMs00338011
Type: Ionized
Formula: C9H16N3O+
SMILES:   OC1(CC[NH2+]CC1)c1nccn1C
InChI:   InChI=1/C9H15N3O/c1-12-7-6-11-8(12)9(13)2-4-10-5-3-9/h6-7,10,13H,2-5H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.61145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.247 g/mol  logS: 0.21912  SlogP: -0.3644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205562  Sterimol/B1: 1.98577  Sterimol/B2: 3.29967  Sterimol/B3: 3.9605
  Sterimol/B4: 5.5889  Sterimol/L: 10.9931 
 
 Surface and Volume Properties
  Accessible surface: 374.463  Positive charged surface: 323.267  Negative charged surface: 51.1964  Volume: 186.5
  Hydrophobic surface: 260.448  Hydrophilic surface: 114.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00338010
ASINEX-ZINC04454049