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NCID-ZINC01649774

 MMsINC code: MMs02289679
Type: Neutral
Formula: C15H17N3O2
SMILES:   Oc1ccccc1\C=C/1\N=C(NC\1=O)N1CCCCC1
InChI:   InChI=1/C15H17N3O2/c19-13-7-3-2-6-11(13)10-12-14(20)17-15(16-12)18-8-4-1-5-9-18/h2-3,6-7,10,19H,1,4-5,8-9H2,(H,16,17,20)/b12-10+

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Potential Energy
Epot(MMFF94)=37.8587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -2.86073  SlogP: 1.7048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438739  Sterimol/B1: 2.50055  Sterimol/B2: 2.92045  Sterimol/B3: 3.87942
  Sterimol/B4: 5.66676  Sterimol/L: 15.8419 
 
 Surface and Volume Properties
  Accessible surface: 500.088  Positive charged surface: 354.888  Negative charged surface: 145.2  Volume: 262.5
  Hydrophobic surface: 368.088  Hydrophilic surface: 132
 
 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: no related molecules available.