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NCID-ZINC05104930

 MMsINC code: MMs02441218
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CN(N)C(=O)c2cc1
InChI:   InChI=1/C11H14N4O5/c12-15-4-13-9-5(10(15)19)1-2-14(9)11-8(18)7(17)6(3-16)20-11/h1-2,4,6-8,11,16-18H,3,12H2/t6-,7+,8+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=121.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -0.28074  SlogP: -1.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084289  Sterimol/B1: 2.4559  Sterimol/B2: 3.42762  Sterimol/B3: 3.92795
  Sterimol/B4: 5.9446  Sterimol/L: 14.5345 
 
 Surface and Volume Properties
  Accessible surface: 475.589  Positive charged surface: 331.612  Negative charged surface: 143.977  Volume: 236.5
  Hydrophobic surface: 188.646  Hydrophilic surface: 286.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.