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ENAMINE-ZINC00952222

 MMsINC code: MMs01236633
Type: Neutral
Formula: C20H19N5O2
SMILES:   O(C)c1ccc(cc1)C1n2ncnc2NC(=C1)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C20H19N5O2/c1-13(26)23-16-5-3-4-15(10-16)18-11-19(25-20(24-18)21-12-22-25)14-6-8-17(27-2)9-7-14/h3-12,19H,1-2H3,(H,23,26)(H,21,22,24)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=111.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.405 g/mol  logS: -4.79143  SlogP: 3.3966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133957  Sterimol/B1: 2.4911  Sterimol/B2: 4.40523  Sterimol/B3: 6.34858
  Sterimol/B4: 7.40245  Sterimol/L: 16.8723 
 
 Surface and Volume Properties
  Accessible surface: 621.227  Positive charged surface: 407.592  Negative charged surface: 213.635  Volume: 341.125
  Hydrophobic surface: 455.187  Hydrophilic surface: 166.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.