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IBS-ZINC02450683

 MMsINC code: MMs01868390
Type: Neutral
Formula: C17H20N4O2
SMILES:   O(CC(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC)C
InChI:   InChI=1/C17H20N4O2/c1-4-7-21-17-13(16(20-21)19-15(22)10-23-3)9-12-8-11(2)5-6-14(12)18-17/h5-6,8-9H,4,7,10H2,1-3H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=77.5625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -5.0461  SlogP: 3.15422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241087  Sterimol/B1: 1.99151  Sterimol/B2: 2.44934  Sterimol/B3: 3.19148
  Sterimol/B4: 11.1672  Sterimol/L: 17.3738 
 
 Surface and Volume Properties
  Accessible surface: 599.234  Positive charged surface: 428.117  Negative charged surface: 161.288  Volume: 305.25
  Hydrophobic surface: 488.334  Hydrophilic surface: 110.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.