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NCID-ZINC05496159

 MMsINC code: MMs02467580
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)=151.251 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: 0.0570664  Sterimol/B1: 2.65093  Sterimol/B2: 2.80102  Sterimol/B3: 4.35404
  Sterimol/B4: 11.7251  Sterimol/L: 15.6935 
 
 Surface and Volume Properties
  Accessible surface: 621.651  Positive charged surface: 369.793  Negative charged surface: 251.858  Volume: 331.625
  Hydrophobic surface: 428.535  Hydrophilic surface: 193.116
 
 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.