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NCID-ZINC04946453

 MMsINC code: MMs02418111
Type: Neutral
Formula: C13H17N3O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CN(COC)C(=O)c2cc1
InChI:   InChI=1/C13H17N3O6/c1-21-6-15-5-14-11-7(12(15)20)2-3-16(11)13-10(19)9(18)8(4-17)22-13/h2-3,5,8-10,13,17-19H,4,6H2,1H3/t8-,9+,10-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=94.4577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.294 g/mol  logS: -0.04296  SlogP: -1.0854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565074  Sterimol/B1: 2.64538  Sterimol/B2: 3.30989  Sterimol/B3: 4.05678
  Sterimol/B4: 4.95492  Sterimol/L: 14.9988 
 
 Surface and Volume Properties
  Accessible surface: 511.838  Positive charged surface: 377.01  Negative charged surface: 134.827  Volume: 266.75
  Hydrophobic surface: 275.334  Hydrophilic surface: 236.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.