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CHEMBRIDGE-ZINC02742563

 MMsINC code: MMs00714702
Type: Neutral
Formula: C14H17N3O
SMILES:   O=C(NCCCn1ccnc1)c1ccccc1C
InChI:   InChI=1/C14H17N3O/c1-12-5-2-3-6-13(12)14(18)16-7-4-9-17-10-8-15-11-17/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=43.9725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -2.49927  SlogP: 2.27802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364789  Sterimol/B1: 1.969  Sterimol/B2: 3.37935  Sterimol/B3: 3.83753
  Sterimol/B4: 6.81512  Sterimol/L: 16.0956 
 
 Surface and Volume Properties
  Accessible surface: 498.673  Positive charged surface: 350.069  Negative charged surface: 148.605  Volume: 249.125
  Hydrophobic surface: 430.995  Hydrophilic surface: 67.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.