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CHEMBRIDGE-ZINC00433031

 MMsINC code: MMs00613265
Type: Neutral
Formula: C14H17N3O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CNc1ncccn1
InChI:   InChI=1/C14H17N3O3/c1-18-11-7-10(8-12(19-2)13(11)20-3)9-17-14-15-5-4-6-16-14/h4-8H,9H2,1-3H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -2.60498  SlogP: 2.3809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570379  Sterimol/B1: 2.35102  Sterimol/B2: 3.41483  Sterimol/B3: 3.80714
  Sterimol/B4: 9.50757  Sterimol/L: 16.3313 
 
 Surface and Volume Properties
  Accessible surface: 538.009  Positive charged surface: 460.468  Negative charged surface: 77.541  Volume: 264.75
  Hydrophobic surface: 463.354  Hydrophilic surface: 74.655
 
 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.