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NCID-ZINC05215335

 MMsINC code: MMs02449523
Type: Neutral
Formula: C11H14N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1nccc2N
InChI:   InChI=1/C11H14N4O4/c12-6-1-2-13-10-5(6)3-14-15(10)11-9(18)8(17)7(4-16)19-11/h1-3,7-9,11,16-18H,4H2,(H2,12,13)/t7-,8+,9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=103.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -0.826  SlogP: -1.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984892  Sterimol/B1: 3.09133  Sterimol/B2: 3.47502  Sterimol/B3: 4.17435
  Sterimol/B4: 4.83274  Sterimol/L: 13.7825 
 
 Surface and Volume Properties
  Accessible surface: 468.28  Positive charged surface: 350.509  Negative charged surface: 112.178  Volume: 230.875
  Hydrophobic surface: 239.963  Hydrophilic surface: 228.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02449524
NCID-ZINC05215335