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NCID-ZINC04683321

 MMsINC code: MMs02392954
Type: Tautomer
Formula: C5H7N7
SMILES:   [nH]1c2nc(nc(NN)c2nc1)N
InChI:   InChI=1/C5H7N7/c6-5-10-3-2(8-1-9-3)4(11-5)12-7/h1H,7H2,(H4,6,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.16 g/mol  logS: -1.80663  SlogP: -0.7793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00565481  Sterimol/B1: 2.097  Sterimol/B2: 2.18764  Sterimol/B3: 2.68574
  Sterimol/B4: 6.29768  Sterimol/L: 10.0407 
 
 Surface and Volume Properties
  Accessible surface: 339.02  Positive charged surface: 272.324  Negative charged surface: 66.6962  Volume: 140.625
  Hydrophobic surface: 77.2288  Hydrophilic surface: 261.7912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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:


MMs02392953
NCID-ZINC04683321