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MAYBRIDGE-ZINC00140410

 MMsINC code: MMs02139360
Type: Neutral
Formula: C9H14N3+
SMILES:   [NH2+]=C(NCCc1ccncc1)C
InChI:   InChI=1/C9H13N3/c1-8(10)12-7-4-9-2-5-11-6-3-9/h2-3,5-6H,4,7H2,1H3,(H2,10,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.232 g/mol  logS: -0.51807  SlogP: -0.60883  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106679  Sterimol/B1: 2.67852  Sterimol/B2: 3.64756  Sterimol/B3: 3.64895
  Sterimol/B4: 3.92886  Sterimol/L: 12.9942 
 
 Surface and Volume Properties
  Accessible surface: 393.384  Positive charged surface: 307.069  Negative charged surface: 86.3148  Volume: 178.625
  Hydrophobic surface: 294.872  Hydrophilic surface: 98.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02139361
MAYBRIDGE-ZINC00140410