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NCID-ZINC01724764

 MMsINC code: MMs02348693
Type: Neutral
Formula: C4H6N4
SMILES:   n1ccnc(N)c1N
InChI:   InChI=1/C4H6N4/c5-3-4(6)8-2-1-7-3/h1-2H,(H2,5,7)(H2,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.12 g/mol  logS: 1.06712  SlogP: -0.359  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.32154e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09854  Sterimol/B3: 2.98763
  Sterimol/B4: 4.36587  Sterimol/L: 8.06723 
 
 Surface and Volume Properties
  Accessible surface: 263.075  Positive charged surface: 212.642  Negative charged surface: 50.4331  Volume: 100.625
  Hydrophobic surface: 97.4344  Hydrophilic surface: 165.6406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.