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NCID-ZINC04880141

 MMsINC code: MMs02412083
Type: Neutral
Formula: C12H15N5O6
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1N=CNC2=O)C(NO)=N
InChI:   InChI=1/C12H15N5O6/c13-9(16-22)4-1-17(10-6(4)11(21)15-3-14-10)12-8(20)7(19)5(2-18)23-12/h1,3,5,7-8,12,18-20,22H,2H2,(H2,13,16)(H,14,15,21)/t5-,7+,8+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=107.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.281 g/mol  logS: -0.55708  SlogP: -2.09753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106295  Sterimol/B1: 3.23903  Sterimol/B2: 3.54706  Sterimol/B3: 4.14308
  Sterimol/B4: 7.7539  Sterimol/L: 13.3807 
 
 Surface and Volume Properties
  Accessible surface: 521.972  Positive charged surface: 371.774  Negative charged surface: 150.199  Volume: 266.625
  Hydrophobic surface: 147.181  Hydrophilic surface: 374.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.