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KEYORGANICS-ZINC04042591

MMsINC code: MMs02118372

Type: Neutral
Formula: C12H15N3O3
SMILES:   O(C)c1cc2c(ncnc2NOCC)cc1OC
InChI:   InChI=1/C12H15N3O3/c1-4-18-15-12-8-5-10(16-2)11(17-3)6-9(8)13-7-14-12/h5-7H,4H2,1-3H3,(H,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.4788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.27 g/mol  logS: -2.7431  SlogP: 2.0104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155402  Sterimol/B1: 2.37502  Sterimol/B2: 2.37642  Sterimol/B3: 5.6055
  Sterimol/B4: 6.04157  Sterimol/L: 15.7654 
 
 Surface and Volume Properties
  Accessible surface: 491.902  Positive charged surface: 386.733  Negative charged surface: 99.6337  Volume: 235.875
  Hydrophobic surface: 354.556  Hydrophilic surface: 137.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.