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NCID-ZINC01626075

 MMsINC code: MMs02272693
Type: Neutral
Formula: C14H14N6O2
SMILES:   O=C1NC(=Nc2ncn(c12)CCN)NC(=O)c1ccccc1
InChI:   InChI=1/C14H14N6O2/c15-6-7-20-8-16-11-10(20)13(22)19-14(17-11)18-12(21)9-4-2-1-3-5-9/h1-5,8H,6-7,15H2,(H2,17,18,19,21,22)

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Potential Energy
Epot(MMFF94)=19.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.306 g/mol  logS: -2.84165  SlogP: 0.2691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164253  Sterimol/B1: 2.72166  Sterimol/B2: 2.94601  Sterimol/B3: 3.54233
  Sterimol/B4: 4.75933  Sterimol/L: 17.9276 
 
 Surface and Volume Properties
  Accessible surface: 525.996  Positive charged surface: 343.901  Negative charged surface: 182.094  Volume: 268.875
  Hydrophobic surface: 301.224  Hydrophilic surface: 224.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.