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MAYBRIDGE-ZINC04262688

 MMsINC code: MMs02162603
Type: Ionized
Formula: C10H14N3+
SMILES:   [NH2+](Cc1n2c(nc1C)C=CC=C2)C
InChI:   InChI=1/C10H13N3/c1-8-9(7-11-2)13-6-4-3-5-10(13)12-8/h3-6,11H,7H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.243 g/mol  logS: -0.79814  SlogP: 0.64862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673186  Sterimol/B1: 2.43289  Sterimol/B2: 2.65535  Sterimol/B3: 2.87391
  Sterimol/B4: 7.14999  Sterimol/L: 11.7994 
 
 Surface and Volume Properties
  Accessible surface: 396.603  Positive charged surface: 279.219  Negative charged surface: 117.383  Volume: 187.25
  Hydrophobic surface: 320.391  Hydrophilic surface: 76.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02162601
MAYBRIDGE-ZINC04262688