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NCID-ZINC01852068

 MMsINC code: MMs02371710
Type: Neutral
Formula: C6H8N4O
SMILES:   O=C(Nc1nc(ccn1)C)N
InChI:   InChI=1/C6H8N4O/c1-4-2-3-8-6(9-4)10-5(7)11/h2-3H,1H3,(H3,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.6227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.157 g/mol  logS: -1.35217  SlogP: 0.27562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113459  Sterimol/B1: 2.09791  Sterimol/B2: 2.41961  Sterimol/B3: 2.51203
  Sterimol/B4: 5.59685  Sterimol/L: 11.4982 
 
 Surface and Volume Properties
  Accessible surface: 338.48  Positive charged surface: 245.187  Negative charged surface: 93.293  Volume: 138.25
  Hydrophobic surface: 176.814  Hydrophilic surface: 161.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.