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ENAMINE-ZINC05901450

 MMsINC code: MMs01644863
Type: Neutral
Formula: C18H16N4O
SMILES:   O=C(N\N=C(\Cc1[nH]ccn1)/c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H16N4O/c23-18(15-9-5-2-6-10-15)22-21-16(13-17-19-11-12-20-17)14-7-3-1-4-8-14/h1-12H,13H2,(H,19,20)(H,22,23)/b21-16+

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Potential Energy
Epot(MMFF94)=100.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.353 g/mol  logS: -4.10236  SlogP: 2.78647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611917  Sterimol/B1: 3.13488  Sterimol/B2: 3.25038  Sterimol/B3: 3.77365
  Sterimol/B4: 7.81061  Sterimol/L: 16.3465 
 
 Surface and Volume Properties
  Accessible surface: 566.628  Positive charged surface: 324.49  Negative charged surface: 242.138  Volume: 300.5
  Hydrophobic surface: 463.088  Hydrophilic surface: 103.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.