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NCID-ZINC01581856

 MMsINC code: MMs02239086
Type: Neutral
Formula: C19H18N4O4
SMILES:   OC(C(O)C(O)CO)c1nn(c2nc3c(nc12)cccc3)-c1ccccc1
InChI:   InChI=1/C19H18N4O4/c24-10-14(25)17(26)18(27)15-16-19(21-13-9-5-4-8-12(13)20-16)23(22-15)11-6-2-1-3-7-11/h1-9,14,17-18,24-27H,10H2/t14-,17+,18+/m1/s1

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Potential Energy
Epot(MMFF94)=161.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.377 g/mol  logS: -3.20685  SlogP: 0.8117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696299  Sterimol/B1: 2.39001  Sterimol/B2: 3.12303  Sterimol/B3: 4.16803
  Sterimol/B4: 11.9096  Sterimol/L: 15.3429 
 
 Surface and Volume Properties
  Accessible surface: 621.097  Positive charged surface: 374.398  Negative charged surface: 246.698  Volume: 331.5
  Hydrophobic surface: 442.217  Hydrophilic surface: 178.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.