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ENAMINE-ZINC03309742

 MMsINC code: MMs01363140
Type: Neutral
Formula: C18H15N5O
SMILES:   O=C1Nc2c(N=C1Nc1n(nc(c1)C)-c1ccccc1)cccc2
InChI:   InChI=1/C18H15N5O/c1-12-11-16(23(22-12)13-7-3-2-4-8-13)21-17-18(24)20-15-10-6-5-9-14(15)19-17/h2-11H,1H3,(H,19,21)(H,20,24)

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Potential Energy
Epot(MMFF94)=122.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.352 g/mol  logS: -4.63509  SlogP: 3.27492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165678  Sterimol/B1: 2.07809  Sterimol/B2: 2.55514  Sterimol/B3: 2.9562
  Sterimol/B4: 9.24422  Sterimol/L: 16.3799 
 
 Surface and Volume Properties
  Accessible surface: 553.823  Positive charged surface: 299.09  Negative charged surface: 254.733  Volume: 298.875
  Hydrophobic surface: 457.095  Hydrophilic surface: 96.728
 
 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.