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NCID-ZINC01659044

 MMsINC code: MMs02296763
Type: Neutral
Formula: C16H14N6O3
SMILES:   OC(C(O)CO)c1nn(c2nc3c(nc12)ncnc3)-c1ccccc1
InChI:   InChI=1/C16H14N6O3/c23-7-11(24)14(25)12-13-16(19-10-6-17-8-18-15(10)20-13)22(21-12)9-4-2-1-3-5-9/h1-6,8,11,14,23-25H,7H2/t11-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=140.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.327 g/mol  logS: -3.54931  SlogP: 0.2408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525097  Sterimol/B1: 2.74929  Sterimol/B2: 2.91876  Sterimol/B3: 3.85847
  Sterimol/B4: 11.4833  Sterimol/L: 14.5946 
 
 Surface and Volume Properties
  Accessible surface: 563.418  Positive charged surface: 367.169  Negative charged surface: 196.249  Volume: 298.625
  Hydrophobic surface: 331.7  Hydrophilic surface: 231.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.