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PUBCHEM-ZINC05495345

 MMsINC code: MMs03286308
Type: Ionized
Formula: C11H12N3O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2cccnc2nc1
InChI:   InChI=1/C11H12N3O4/c15-4-7-8(16)9(17)11(18-7)14-5-13-10-6(14)2-1-3-12-10/h1-3,5,7-9,11,15-16H,4H2/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)=56.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.234 g/mol  logS: -1.31362  SlogP: -0.4235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116793  Sterimol/B1: 2.87445  Sterimol/B2: 4.1989  Sterimol/B3: 4.35662
  Sterimol/B4: 4.76564  Sterimol/L: 13.3338 
 
 Surface and Volume Properties
  Accessible surface: 425.201  Positive charged surface: 273.914  Negative charged surface: 151.288  Volume: 215.125
  Hydrophobic surface: 252.263  Hydrophilic surface: 172.938
 
 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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MMs03286307
PUBCHEM-ZINC05495345