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NCID-ZINC01615049

 MMsINC code: MMs02264813
Type: Neutral
Formula: C7H9N5
SMILES:   [nH]1nc2nc(C)c(nc2c1N)C
InChI:   InChI=1/C7H9N5/c1-3-4(2)10-7-5(9-3)6(8)11-12-7/h1-2H3,(H3,8,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.184 g/mol  logS: -1.0161  SlogP: 0.55194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225166  Sterimol/B1: 2.37335  Sterimol/B2: 2.51213  Sterimol/B3: 2.51332
  Sterimol/B4: 5.69702  Sterimol/L: 10.5678 
 
 Surface and Volume Properties
  Accessible surface: 343.278  Positive charged surface: 226.678  Negative charged surface: 116.6  Volume: 151
  Hydrophobic surface: 173.612  Hydrophilic surface: 169.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.