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ASINEX-ZINC03667932

 MMsINC code: MMs00289701
Type: Neutral
Formula: C14H17N3O
SMILES:   O=C(NCCCn1ccnc1)c1cc(ccc1)C
InChI:   InChI=1/C14H17N3O/c1-12-4-2-5-13(10-12)14(18)16-6-3-8-17-9-7-15-11-17/h2,4-5,7,9-11H,3,6,8H2,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=32.779 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: 0.0304835  Sterimol/B1: 3.25208  Sterimol/B2: 3.41442  Sterimol/B3: 3.79606
  Sterimol/B4: 5.22699  Sterimol/L: 17.1461 
 
 Surface and Volume Properties
  Accessible surface: 510.981  Positive charged surface: 351.162  Negative charged surface: 159.819  Volume: 249.5
  Hydrophobic surface: 432.489  Hydrophilic surface: 78.492
 
 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.