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NCID-ZINC01725704

 MMsINC code: MMs02349508
Type: Neutral
Formula: C17H24N6O2
SMILES:   O(CC(=O)N1CCCC1)c1ccc(N2C(N=C(N=C2N)N)(C)C)cc1
InChI:   InChI=1/C17H24N6O2/c1-17(2)21-15(18)20-16(19)23(17)12-5-7-13(8-6-12)25-11-14(24)22-9-3-4-10-22/h5-8H,3-4,9-11H2,1-2H3,(H4,18,19,20,21)

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Potential Energy
Epot(MMFF94)=22.2086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.419 g/mol  logS: -3.48081  SlogP: 0.8733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064845  Sterimol/B1: 2.38159  Sterimol/B2: 4.26266  Sterimol/B3: 5.01604
  Sterimol/B4: 6.88736  Sterimol/L: 18.2474 
 
 Surface and Volume Properties
  Accessible surface: 615.422  Positive charged surface: 450.125  Negative charged surface: 165.297  Volume: 333.375
  Hydrophobic surface: 380.986  Hydrophilic surface: 234.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.