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NCID-ZINC05542317

 MMsINC code: MMs02472552
Type: Neutral
Formula: C14H16N4O4
SMILES:   O=C1NC(=N)N(C(OCc2ccccc2)=O)C1CCC(=O)N
InChI:   InChI=1/C14H16N4O4/c15-11(19)7-6-10-12(20)17-13(16)18(10)14(21)22-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,15,19)(H2,16,17,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.07486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.306 g/mol  logS: -2.82953  SlogP: 0.59027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112884  Sterimol/B1: 2.48345  Sterimol/B2: 2.69672  Sterimol/B3: 5.00645
  Sterimol/B4: 7.04404  Sterimol/L: 14.1991 
 
 Surface and Volume Properties
  Accessible surface: 539.214  Positive charged surface: 322.038  Negative charged surface: 217.177  Volume: 273.125
  Hydrophobic surface: 277.423  Hydrophilic surface: 261.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.