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PUBCHEM-ZINC03056534

 MMsINC code: MMs02987281
Type: Neutral
Formula: C13H16N4O3
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)CC1NCCNC1=O
InChI:   InChI=1/C13H16N4O3/c18-10-3-1-9(2-4-10)8-16-17-12(19)7-11-13(20)15-6-5-14-11/h1-4,8,11,14,18H,5-7H2,(H,15,20)(H,17,19)/b16-8+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=88.9272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.296 g/mol  logS: -1.37857  SlogP: -0.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210206  Sterimol/B1: 2.58692  Sterimol/B2: 2.69803  Sterimol/B3: 3.47277
  Sterimol/B4: 5.23438  Sterimol/L: 17.5186 
 
 Surface and Volume Properties
  Accessible surface: 523.561  Positive charged surface: 365.956  Negative charged surface: 157.605  Volume: 254.875
  Hydrophobic surface: 312.076  Hydrophilic surface: 211.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.