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ANALYTICONDISCOVERY-ZINC04260811

 MMsINC code: MMs00034808
Type: Neutral
Formula: C14H15N3O3
SMILES:   O1C2C(OCC2O)C(n2nnc(c2)-c2ccccc2)C1
InChI:   InChI=1/C14H15N3O3/c18-12-8-20-13-11(7-19-14(12)13)17-6-10(15-16-17)9-4-2-1-3-5-9/h1-6,11-14,18H,7-8H2/t11-,12+,13+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -2.01079  SlogP: 0.7402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543819  Sterimol/B1: 3.01291  Sterimol/B2: 3.35872  Sterimol/B3: 4.51132
  Sterimol/B4: 5.11565  Sterimol/L: 15.7111 
 
 Surface and Volume Properties
  Accessible surface: 493.065  Positive charged surface: 309.544  Negative charged surface: 183.521  Volume: 250.75
  Hydrophobic surface: 362.402  Hydrophilic surface: 130.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.