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PUBCHEM-ZINC06481975

 MMsINC code: MMs03758345
Type: Neutral
Formula: C10H13N3O4
SMILES:   O1C(C2OC2C1N1C=CC(=NC1=O)NC)CO
InChI:   InChI=1/C10H13N3O4/c1-11-6-2-3-13(10(15)12-6)9-8-7(17-8)5(4-14)16-9/h2-3,5,7-9,14H,4H2,1H3,(H,11,12,15)/t5-,7+,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.231 g/mol  logS: -0.66298  SlogP: -0.9618  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0902023  Sterimol/B1: 2.31324  Sterimol/B2: 3.42247  Sterimol/B3: 3.82413
  Sterimol/B4: 5.4971  Sterimol/L: 13.7195 
 
 Surface and Volume Properties
  Accessible surface: 441.317  Positive charged surface: 319.725  Negative charged surface: 121.592  Volume: 210.5
  Hydrophobic surface: 290.866  Hydrophilic surface: 150.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.