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CHEMDIV-ZINC06799679

 MMsINC code: MMs01028152
Type: Neutral
Formula: C16H16N4O3
SMILES:   O(C)c1cc(NC(=O)C(N2N=Cn3c(ccc3)C2=O)C)ccc1
InChI:   InChI=1/C16H16N4O3/c1-11(15(21)18-12-5-3-6-13(9-12)23-2)20-16(22)14-7-4-8-19(14)10-17-20/h3-11H,1-2H3,(H,18,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=102.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.329 g/mol  logS: -2.92831  SlogP: 1.7711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073934  Sterimol/B1: 2.11109  Sterimol/B2: 2.50459  Sterimol/B3: 5.38399
  Sterimol/B4: 6.51031  Sterimol/L: 17.9273 
 
 Surface and Volume Properties
  Accessible surface: 557.623  Positive charged surface: 352.206  Negative charged surface: 205.417  Volume: 289.375
  Hydrophobic surface: 403.77  Hydrophilic surface: 153.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.