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IBS-ZINC00056153

 MMsINC code: MMs01729064
Type: Neutral
Formula: C15H17N3O2
SMILES:   Oc1ccc(cc1)/C(=N\NC(=O)Cc1n(ccc1)C)/C
InChI:   InChI=1/C15H17N3O2/c1-11(12-5-7-14(19)8-6-12)16-17-15(20)10-13-4-3-9-18(13)2/h3-9,19H,10H2,1-2H3,(H,17,20)/b16-11+

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Potential Energy
Epot(MMFF94)=85.5853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -2.03398  SlogP: 2.17277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622964  Sterimol/B1: 1.969  Sterimol/B2: 3.94826  Sterimol/B3: 4.12984
  Sterimol/B4: 6.92178  Sterimol/L: 16.4526 
 
 Surface and Volume Properties
  Accessible surface: 534.817  Positive charged surface: 339.584  Negative charged surface: 195.232  Volume: 268.625
  Hydrophobic surface: 407.41  Hydrophilic surface: 127.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01729065
IBS-ZINC00056153