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ASINEX-ZINC04907711

 MMsINC code: MMs00402271
Type: Neutral
Formula: C14H17N3O4
SMILES:   O(C)c1cc2c(ncc(NC(=O)NCCCO)c2O)cc1
InChI:   InChI=1/C14H17N3O4/c1-21-9-3-4-11-10(7-9)13(19)12(8-16-11)17-14(20)15-5-2-6-18/h3-4,7-8,18H,2,5-6H2,1H3,(H,16,19)(H2,15,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.307 g/mol  logS: -1.70439  SlogP: 1.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154958  Sterimol/B1: 2.58625  Sterimol/B2: 3.18889  Sterimol/B3: 3.40813
  Sterimol/B4: 4.84134  Sterimol/L: 19.8651 
 
 Surface and Volume Properties
  Accessible surface: 548.722  Positive charged surface: 414.209  Negative charged surface: 128.549  Volume: 266.125
  Hydrophobic surface: 361.055  Hydrophilic surface: 187.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.