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ENAMINE-ZINC03227016

 MMsINC code: MMs01316739
Type: Ionized
Formula: C9H13N4+
SMILES:   [NH3+]Cc1nc2n(c1)C(=CC(=N2)C)C
InChI:   InChI=1/C9H12N4/c1-6-3-7(2)13-5-8(4-10)12-9(13)11-6/h3,5H,4,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.231 g/mol  logS: -1.46887  SlogP: 0.8582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313028  Sterimol/B1: 2.14113  Sterimol/B2: 2.5199  Sterimol/B3: 2.65018
  Sterimol/B4: 6.73378  Sterimol/L: 12.0344 
 
 Surface and Volume Properties
  Accessible surface: 393.699  Positive charged surface: 287.534  Negative charged surface: 106.165  Volume: 180.875
  Hydrophobic surface: 250.315  Hydrophilic surface: 143.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01316737
ENAMINE-ZINC03227016