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ACDBLOCKS-ZINC02534163

 MMsINC code: MMs00000695
Type: Neutral
Formula: C9H12N3+
SMILES:   [nH+]1c2c([nH]c1N)cc(cc2)CC
InChI:   InChI=1/C9H11N3/c1-2-6-3-4-7-8(5-6)12-9(10)11-7/h3-5H,2H2,1H3,(H3,10,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.216 g/mol  logS: -3.09195  SlogP: 1.12657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044118  Sterimol/B1: 2.10556  Sterimol/B2: 2.92753  Sterimol/B3: 3.43709
  Sterimol/B4: 4.9571  Sterimol/L: 12.4668 
 
 Surface and Volume Properties
  Accessible surface: 372.072  Positive charged surface: 278.297  Negative charged surface: 93.7747  Volume: 166.625
  Hydrophobic surface: 196.616  Hydrophilic surface: 175.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs00000696
ACDBLOCKS-ZINC02534163