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PUBCHEM-ZINC03776321

 MMsINC code: MMs03075698
Type: Neutral
Formula: C11H14N4O4
SMILES:   O1C(C(O)C(O)C1CO)c1n2c(nc1)C(=NC=C2)N
InChI:   InChI=1/C11H14N4O4/c12-10-11-14-3-5(15(11)2-1-13-10)9-8(18)7(17)6(4-16)19-9/h1-3,6-9,16-18H,4H2,(H2,12,13)/t6-,7-,8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -0.06032  SlogP: -1.7203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903754  Sterimol/B1: 2.50014  Sterimol/B2: 2.63667  Sterimol/B3: 3.70187
  Sterimol/B4: 6.80772  Sterimol/L: 12.666 
 
 Surface and Volume Properties
  Accessible surface: 453.449  Positive charged surface: 343.29  Negative charged surface: 110.159  Volume: 230.75
  Hydrophobic surface: 200.125  Hydrophilic surface: 253.324
 
 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.