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NCID-ZINC04797472

 MMsINC code: MMs02406954
Type: Neutral
Formula: C9H12N4O3
SMILES:   O=C1N(CC)C(=O)N(CC=C)C(N)=C1N=O
InChI:   InChI=1/C9H12N4O3/c1-3-5-13-7(10)6(11-16)8(14)12(4-2)9(13)15/h3H,1,4-5,10H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.22 g/mol  logS: -1.5636  SlogP: 0.3507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107249  Sterimol/B1: 2.25159  Sterimol/B2: 2.86997  Sterimol/B3: 3.66037
  Sterimol/B4: 6.94893  Sterimol/L: 11.102 
 
 Surface and Volume Properties
  Accessible surface: 408.426  Positive charged surface: 241.051  Negative charged surface: 167.375  Volume: 201.75
  Hydrophobic surface: 219.698  Hydrophilic surface: 188.728
 
 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.