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ENAMINE-ZINC03182998

 MMsINC code: MMs01298348
Type: Tautomer
Formula: C7H11N7
SMILES:   [nH]1nnnc1CCn1nc(cc1N)C
InChI:   InChI=1/C7H11N7/c1-5-4-6(8)14(11-5)3-2-7-9-12-13-10-7/h4H,2-3,8H2,1H3,(H,9,10,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.214 g/mol  logS: 0.32777  SlogP: -0.20411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563118  Sterimol/B1: 2.42101  Sterimol/B2: 2.47341  Sterimol/B3: 3.09015
  Sterimol/B4: 5.75208  Sterimol/L: 13.2245 
 
 Surface and Volume Properties
  Accessible surface: 395.773  Positive charged surface: 233.314  Negative charged surface: 128.078  Volume: 176.25
  Hydrophobic surface: 243.991  Hydrophilic surface: 151.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:


MMs01298347
ENAMINE-ZINC03182998