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PUBCHEM-ZINC04823316

 MMsINC code: MMs03175418
Type: Ionized
Formula: C11H11N4O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncc([N+](=O)[O-])cc2nc1
InChI:   InChI=1/C11H11N4O6/c16-3-7-8(17)9(18)11(21-7)14-4-13-6-1-5(15(19)20)2-12-10(6)14/h1-2,4,7-9,11,16-17H,3H2/q-1/t7-,8+,9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.231 g/mol  logS: -2.10385  SlogP: -0.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108097  Sterimol/B1: 2.63651  Sterimol/B2: 3.61575  Sterimol/B3: 4.35744
  Sterimol/B4: 5.98734  Sterimol/L: 14.6107 
 
 Surface and Volume Properties
  Accessible surface: 461.577  Positive charged surface: 257.806  Negative charged surface: 203.771  Volume: 235
  Hydrophobic surface: 219.046  Hydrophilic surface: 242.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs03175417
PUBCHEM-ZINC04823316