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NCID-ZINC04707617

 MMsINC code: MMs02395583
Type: Neutral
Formula: C12H15N3O9
SMILES:   O1C(CO)C(O)C(O)C(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1O
InChI:   InChI=1/C12H15N3O9/c16-4-8-10(17)11(18)9(12(19)24-8)13-6-2-1-5(14(20)21)3-7(6)15(22)23/h1-3,8-13,16-19H,4H2/t8-,9-,10+,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=138.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.264 g/mol  logS: -2.12385  SlogP: -1.2852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852037  Sterimol/B1: 3.02975  Sterimol/B2: 3.2261  Sterimol/B3: 4.13762
  Sterimol/B4: 6.67659  Sterimol/L: 15.621 
 
 Surface and Volume Properties
  Accessible surface: 528.866  Positive charged surface: 285.356  Negative charged surface: 243.51  Volume: 268.5
  Hydrophobic surface: 194.142  Hydrophilic surface: 334.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.