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NCID-ZINC05941539

 MMsINC code: MMs02512515
Type: Neutral
Formula: C11H14N4O4
SMILES:   O1C(C(O)C(O)C1CO)c1n2N=CN=C(N)c2cc1
InChI:   InChI=1/C11H14N4O4/c12-11-6-2-1-5(15(6)14-4-13-11)10-9(18)8(17)7(3-16)19-10/h1-2,4,7-10,16-18H,3H2,(H2,12,13,14)/t7-,8+,9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -0.67138  SlogP: -1.7521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134377  Sterimol/B1: 2.70421  Sterimol/B2: 2.8602  Sterimol/B3: 4.9974
  Sterimol/B4: 6.20766  Sterimol/L: 13.3407 
 
 Surface and Volume Properties
  Accessible surface: 460.162  Positive charged surface: 333.768  Negative charged surface: 126.394  Volume: 229
  Hydrophobic surface: 186.643  Hydrophilic surface: 273.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.