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PUBCHEM-ZINC06591352

 MMsINC code: MMs03810363
Type: Neutral
Formula: C11H15N3O5
SMILES:   OC1C(O)C(=CC1(N1C=CC(=NC1=O)N)CO)CO
InChI:   InChI=1/C11H15N3O5/c12-7-1-2-14(10(19)13-7)11(5-16)3-6(4-15)8(17)9(11)18/h1-3,8-9,15-18H,4-5H2,(H2,12,13,19)/t8-,9+,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.257 g/mol  logS: -0.36191  SlogP: -2.3219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277581  Sterimol/B1: 2.6283  Sterimol/B2: 3.87315  Sterimol/B3: 4.44573
  Sterimol/B4: 5.8213  Sterimol/L: 12.3252 
 
 Surface and Volume Properties
  Accessible surface: 454.872  Positive charged surface: 332.584  Negative charged surface: 122.288  Volume: 231
  Hydrophobic surface: 147.704  Hydrophilic surface: 307.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.