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ASINEX-ZINC00251609

 MMsINC code: MMs00099789
Type: Ionized
Formula: C10H14N3O+
SMILES:   O=C(N1CC[NH2+]CC1)c1cccnc1
InChI:   InChI=1/C10H13N3O/c14-10(9-2-1-3-12-8-9)13-6-4-11-5-7-13/h1-3,8,11H,4-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.242 g/mol  logS: -0.05827  SlogP: -0.8992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132335  Sterimol/B1: 2.32551  Sterimol/B2: 4.03028  Sterimol/B3: 4.13026
  Sterimol/B4: 4.48509  Sterimol/L: 12.1774 
 
 Surface and Volume Properties
  Accessible surface: 398.144  Positive charged surface: 319.803  Negative charged surface: 78.3414  Volume: 193.125
  Hydrophobic surface: 288.873  Hydrophilic surface: 109.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00099788
ASINEX-ZINC00251609