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CHEMDIV-ZINC01795270

 MMsINC code: MMs00868376
Type: Neutral
Formula: C16H18FN5O2
SMILES:   Fc1ccccc1C1n2nc(nc2NC(=C)C1C(=O)N)CCCO
InChI:   InChI=1/C16H18FN5O2/c1-9-13(15(18)24)14(10-5-2-3-6-11(10)17)22-16(19-9)20-12(21-22)7-4-8-23/h2-3,5-6,13-14,23H,1,4,7-8H2,(H2,18,24)(H,19,20,21)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=61.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.351 g/mol  logS: -2.95021  SlogP: 1.06767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160382  Sterimol/B1: 2.52118  Sterimol/B2: 4.43496  Sterimol/B3: 6.29399
  Sterimol/B4: 7.34943  Sterimol/L: 14.1145 
 
 Surface and Volume Properties
  Accessible surface: 569.223  Positive charged surface: 372.828  Negative charged surface: 196.395  Volume: 300.125
  Hydrophobic surface: 339.614  Hydrophilic surface: 229.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.