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NCID-ZINC01749731

 MMsINC code: MMs02361772
Type: Neutral
Formula: C15H19N5O2
SMILES:   O=C1NC(=NC(C(=O)NN)=C1CCCCc1ccccc1)N
InChI:   InChI=1/C15H19N5O2/c16-15-18-12(14(22)20-17)11(13(21)19-15)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2,(H,20,22)(H3,16,18,19,21)

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Potential Energy
Epot(MMFF94)=45.1002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.35 g/mol  logS: -4.23587  SlogP: 0.08787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323824  Sterimol/B1: 2.9724  Sterimol/B2: 3.48103  Sterimol/B3: 5.0178
  Sterimol/B4: 5.7606  Sterimol/L: 17.0471 
 
 Surface and Volume Properties
  Accessible surface: 562.639  Positive charged surface: 376.057  Negative charged surface: 186.583  Volume: 286
  Hydrophobic surface: 296.938  Hydrophilic surface: 265.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.