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IBS-ZINC02219964

 MMsINC code: MMs01806850
Type: Neutral
Formula: C18H18F2N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC=2C1C(=O)CC(C=2)(C)C)C
InChI:   InChI=1/C18H18F2N4O/c1-9-21-17-22-13-7-18(2,3)8-14(25)15(13)16(24(17)23-9)10-4-11(19)6-12(20)5-10/h4-7,15-16H,8H2,1-3H3,(H,21,22,23)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=69.2871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.365 g/mol  logS: -4.3769  SlogP: 3.47422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137767  Sterimol/B1: 2.53739  Sterimol/B2: 3.20705  Sterimol/B3: 4.44714
  Sterimol/B4: 9.19864  Sterimol/L: 12.8788 
 
 Surface and Volume Properties
  Accessible surface: 554.51  Positive charged surface: 320.633  Negative charged surface: 233.877  Volume: 309.5
  Hydrophobic surface: 413.879  Hydrophilic surface: 140.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.