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NCID-ZINC05552314

 MMsINC code: MMs02474582
Type: Neutral
Formula: C13H17N3O5
SMILES:   O1C(CO)C(O)CC1n1c2nc(OC)nc(OC)c2cc1
InChI:   InChI=1/C13H17N3O5/c1-19-12-7-3-4-16(11(7)14-13(15-12)20-2)10-5-8(18)9(6-17)21-10/h3-4,8-10,17-18H,5-6H2,1-2H3/t8-,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=58.6202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.295 g/mol  logS: -2.69137  SlogP: 0.1847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602474  Sterimol/B1: 2.95436  Sterimol/B2: 3.80217  Sterimol/B3: 3.87098
  Sterimol/B4: 6.88803  Sterimol/L: 14.8554 
 
 Surface and Volume Properties
  Accessible surface: 523.116  Positive charged surface: 412.978  Negative charged surface: 104.051  Volume: 267.25
  Hydrophobic surface: 351.463  Hydrophilic surface: 171.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.