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CHEMDIV-ZINC02354043

 MMsINC code: MMs00874315
Type: Neutral
Formula: C16H16N4O4
SMILES:   O=C1N2C(=Nc3n(C)c(cc13)C(=O)NCC(OCC)=O)C=CC=C2
InChI:   InChI=1/C16H16N4O4/c1-3-24-13(21)9-17-15(22)11-8-10-14(19(11)2)18-12-6-4-5-7-20(12)16(10)23/h4-8H,3,9H2,1-2H3,(H,17,22)

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Potential Energy
Epot(MMFF94)=50.1542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.328 g/mol  logS: -2.69561  SlogP: 1.2465  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00695209  Sterimol/B1: 2.40739  Sterimol/B2: 2.50035  Sterimol/B3: 3.90122
  Sterimol/B4: 5.88655  Sterimol/L: 19.7593 
 
 Surface and Volume Properties
  Accessible surface: 587.176  Positive charged surface: 367.339  Negative charged surface: 219.837  Volume: 295.5
  Hydrophobic surface: 412.839  Hydrophilic surface: 174.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.