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NCID-ZINC04707782

 MMsINC code: MMs02395686
Type: Neutral
Formula: C10H14N4O4
SMILES:   OCc1c[nH+]c(C)c([O-])c1CNC(=O)N(N=O)C
InChI:   InChI=1/C10H14N4O4/c1-6-9(16)8(7(5-15)3-11-6)4-12-10(17)14(2)13-18/h3,15-16H,4-5H2,1-2H3,(H,12,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.246 g/mol  logS: -0.50596  SlogP: 0.80082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097429  Sterimol/B1: 2.34633  Sterimol/B2: 3.61748  Sterimol/B3: 4.12555
  Sterimol/B4: 8.064  Sterimol/L: 13.0705 
 
 Surface and Volume Properties
  Accessible surface: 467.297  Positive charged surface: 305.82  Negative charged surface: 161.477  Volume: 224.5
  Hydrophobic surface: 292.233  Hydrophilic surface: 175.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  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.