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PUBCHEM-ZINC01439373

 MMsINC code: MMs02805805
Type: Ionized
Formula: C10H12N3+
SMILES:   [NH2+]=C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C10H11N3/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,13H,5H2,(H3,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.227 g/mol  logS: -2.16474  SlogP: -0.17333  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103512  Sterimol/B1: 2.48574  Sterimol/B2: 2.91839  Sterimol/B3: 3.60583
  Sterimol/B4: 5.91692  Sterimol/L: 11.921 
 
 Surface and Volume Properties
  Accessible surface: 384.43  Positive charged surface: 260.032  Negative charged surface: 120.861  Volume: 176.875
  Hydrophobic surface: 221.412  Hydrophilic surface: 163.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02805804
PUBCHEM-ZINC01439373