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KEYORGANICS-ZINC01399397

 MMsINC code: MMs02105446
Type: Neutral
Formula: C9H12N3+
SMILES:   [nH+]1c2c([nH]c1NCC)cccc2
InChI:   InChI=1/C9H11N3/c1-2-10-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,10,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.216 g/mol  logS: -2.5056  SlogP: 1.4138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143989  Sterimol/B1: 2.38027  Sterimol/B2: 2.38091  Sterimol/B3: 3.96876
  Sterimol/B4: 3.99693  Sterimol/L: 12.8153 
 
 Surface and Volume Properties
  Accessible surface: 377.56  Positive charged surface: 267.102  Negative charged surface: 110.458  Volume: 170.875
  Hydrophobic surface: 260.706  Hydrophilic surface: 116.854
 
 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


MMs02105447
KEYORGANICS-ZINC01399397