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NCID-ZINC05554412

 MMsINC code: MMs02475166
Type: Neutral
Formula: C11H12N4O4
SMILES:   O1C(CO)C(O)C(O)C1N1c2n(ncc2C#N)C=C1
InChI:   InChI=1/C11H12N4O4/c12-3-6-4-13-15-2-1-14(10(6)15)11-9(18)8(17)7(5-16)19-11/h1-2,4,7-9,11,16-18H,5H2/t7-,8+,9+,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.241 g/mol  logS: -0.05728  SlogP: -1.55802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125238  Sterimol/B1: 2.75745  Sterimol/B2: 2.92309  Sterimol/B3: 3.86486
  Sterimol/B4: 6.65587  Sterimol/L: 11.429 
 
 Surface and Volume Properties
  Accessible surface: 430.102  Positive charged surface: 299.952  Negative charged surface: 130.149  Volume: 226.875
  Hydrophobic surface: 243.797  Hydrophilic surface: 186.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.