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NCID-ZINC05045717

 MMsINC code: MMs02431269
Type: Neutral
Formula: C16H18N4O5
SMILES:   O1C(CO)C(O)CC1N1C=NC(=NC1=O)NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H18N4O5/c1-9-2-4-10(5-3-9)14(23)18-15-17-8-20(16(24)19-15)13-6-11(22)12(7-21)25-13/h2-5,8,11-13,21-22H,6-7H2,1H3,(H,18,19,23,24)/t11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=21.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.343 g/mol  logS: -3.16161  SlogP: 0.01292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231157  Sterimol/B1: 3.59307  Sterimol/B2: 3.63036  Sterimol/B3: 3.88389
  Sterimol/B4: 4.78216  Sterimol/L: 19.2561 
 
 Surface and Volume Properties
  Accessible surface: 595.801  Positive charged surface: 395.555  Negative charged surface: 200.246  Volume: 307.875
  Hydrophobic surface: 354.283  Hydrophilic surface: 241.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.