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NCID-ZINC04797547

 MMsINC code: MMs02406961
Type: Neutral
Formula: C8H12N4O3
SMILES:   O=C1N(CC)C(=O)N(CC)C(N)=C1N=O
InChI:   InChI=1/C8H12N4O3/c1-3-11-6(9)5(10-15)7(13)12(4-2)8(11)14/h3-4,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -1.39458  SlogP: 0.1846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103093  Sterimol/B1: 2.16115  Sterimol/B2: 2.22522  Sterimol/B3: 3.57537
  Sterimol/B4: 7.21786  Sterimol/L: 10.9596 
 
 Surface and Volume Properties
  Accessible surface: 384.142  Positive charged surface: 239.727  Negative charged surface: 144.414  Volume: 185.875
  Hydrophobic surface: 228.397  Hydrophilic surface: 155.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.