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PUBCHEM-ZINC05115685

 MMsINC code: MMs03203503
Type: Neutral
Formula: C13H12N4O4
SMILES:   O1C(=C)C(OC)C(O)C1n1cc(c2c1NC=NC2=O)C#N
InChI:   InChI=1/C13H12N4O4/c1-6-10(20-2)9(18)13(21-6)17-4-7(3-14)8-11(17)15-5-16-12(8)19/h4-5,9-10,13,18H,1H2,2H3,(H,15,16,19)/t9-,10-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.263 g/mol  logS: -1.63946  SlogP: 0.467684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118918  Sterimol/B1: 2.46636  Sterimol/B2: 4.31048  Sterimol/B3: 4.99502
  Sterimol/B4: 6.40975  Sterimol/L: 13.175 
 
 Surface and Volume Properties
  Accessible surface: 481.966  Positive charged surface: 295.76  Negative charged surface: 186.205  Volume: 252
  Hydrophobic surface: 191.207  Hydrophilic surface: 290.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.