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NCID-ZINC01631656

 MMsINC code: MMs02276521
Type: Neutral
Formula: C9H11N3O3
SMILES:   O=C1NC=Nc2c1[nH]cc2COCCO
InChI:   InChI=1/C9H11N3O3/c13-1-2-15-4-6-3-10-8-7(6)11-5-12-9(8)14/h3,5,10,13H,1-2,4H2,(H,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.205 g/mol  logS: -0.59753  SlogP: 0.1932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228678  Sterimol/B1: 2.42039  Sterimol/B2: 2.74539  Sterimol/B3: 2.89757
  Sterimol/B4: 5.43561  Sterimol/L: 13.5367 
 
 Surface and Volume Properties
  Accessible surface: 417.648  Positive charged surface: 310.308  Negative charged surface: 107.34  Volume: 185.375
  Hydrophobic surface: 178.282  Hydrophilic surface: 239.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.