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IFLAB-ZINC04107380

 MMsINC code: MMs02016721
Type: Neutral
Formula: C15H17N3O2
SMILES:   o1c(nnc1NC(=O)CC)-c1cc2CCCCc2cc1
InChI:   InChI=1/C15H17N3O2/c1-2-13(19)16-15-18-17-14(20-15)12-8-7-10-5-3-4-6-11(10)9-12/h7-9H,2-6H2,1H3,(H,16,18,19)

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Potential Energy
Epot(MMFF94)=38.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -6.24111  SlogP: 2.96384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127534  Sterimol/B1: 2.9368  Sterimol/B2: 2.96035  Sterimol/B3: 3.23297
  Sterimol/B4: 5.06061  Sterimol/L: 18.4308 
 
 Surface and Volume Properties
  Accessible surface: 521.32  Positive charged surface: 350.606  Negative charged surface: 170.714  Volume: 261.25
  Hydrophobic surface: 374.372  Hydrophilic surface: 146.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.