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PUBCHEM-ZINC05883218

 MMsINC code: MMs03427296
Type: Neutral
Formula: C9H10N4O2
SMILES:   O=C1N=NC(=O)c2[nH]c(nc12)CCCC
InChI:   InChI=1/C9H10N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.205 g/mol  logS: -2.42944  SlogP: 1.49847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515176  Sterimol/B1: 2.54847  Sterimol/B2: 3.8796  Sterimol/B3: 3.99606
  Sterimol/B4: 4.34569  Sterimol/L: 13.5471 
 
 Surface and Volume Properties
  Accessible surface: 404.063  Positive charged surface: 232.413  Negative charged surface: 171.651  Volume: 181
  Hydrophobic surface: 182.547  Hydrophilic surface: 221.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.