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NCID-ZINC01705658

 MMsINC code: MMs02334161
Type: Neutral
Formula: C12H14N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C(O)=O
InChI:   InChI=1/C12H14N4O6/c13-9-6-4(12(20)21)1-16(10(6)15-3-14-9)11-8(19)7(18)5(2-17)22-11/h1,3,5,7-8,11,17-19H,2H2,(H,20,21)(H2,13,14,15)/t5-,7-,8-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=70.2066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.266 g/mol  logS: -1.27484  SlogP: -1.5813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722289  Sterimol/B1: 3.22819  Sterimol/B2: 3.36954  Sterimol/B3: 4.33388
  Sterimol/B4: 6.44512  Sterimol/L: 13.7548 
 
 Surface and Volume Properties
  Accessible surface: 502.424  Positive charged surface: 358.329  Negative charged surface: 139.172  Volume: 254
  Hydrophobic surface: 143.938  Hydrophilic surface: 358.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs02334162
NCID-ZINC01705658