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NCID-ZINC05104932

 MMsINC code: MMs02441221
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)=111.522 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: 0.0678985  Sterimol/B1: 2.44665  Sterimol/B2: 2.94929  Sterimol/B3: 3.92004
  Sterimol/B4: 6.65917  Sterimol/L: 14.5286 
 
 Surface and Volume Properties
  Accessible surface: 476.539  Positive charged surface: 321.8  Negative charged surface: 154.739  Volume: 236.5
  Hydrophobic surface: 178.437  Hydrophilic surface: 298.102
 
 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.