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PUBCHEM-ZINC00330433

 MMsINC code: MMs02656481
Type: Neutral
Formula: C5H8N4O
SMILES:   O=C1NC(=NC(N)=C1C)N
InChI:   InChI=1/C5H8N4O/c1-2-3(6)8-5(7)9-4(2)10/h1H3,(H5,6,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-32.8662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.146 g/mol  logS: -0.67688  SlogP: -1.3789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193382  Sterimol/B1: 2.09946  Sterimol/B2: 2.51217  Sterimol/B3: 3.65339
  Sterimol/B4: 4.87731  Sterimol/L: 9.4401 
 
 Surface and Volume Properties
  Accessible surface: 305.909  Positive charged surface: 213.774  Negative charged surface: 92.1354  Volume: 123.375
  Hydrophobic surface: 74.8636  Hydrophilic surface: 231.0454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.