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NCID-ZINC04775745

 MMsINC code: MMs02404278
Type: Neutral
Formula: C17H17N5O4
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C17H17N5O4/c18-14-11-15(20-7-19-14)22(8-21-11)16-12(23)13-10(25-16)6-24-17(26-13)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16-17,23H,6H2,(H2,18,19,20)/t10-,12+,13-,16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=106.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.354 g/mol  logS: -3.45051  SlogP: 0.972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113262  Sterimol/B1: 2.53764  Sterimol/B2: 3.54229  Sterimol/B3: 4.19654
  Sterimol/B4: 7.21508  Sterimol/L: 14.9388 
 
 Surface and Volume Properties
  Accessible surface: 557.302  Positive charged surface: 395.506  Negative charged surface: 161.796  Volume: 311.125
  Hydrophobic surface: 335.926  Hydrophilic surface: 221.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02404279
NCID-ZINC04775745