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PUBCHEM-ZINC06188133

 MMsINC code: MMs03589355
Type: Neutral
Formula: C13H12N4O5
SMILES:   Oc1c(cccc1[N+](=O)[O-])\C=N\C(Cc1[nH]cnc1)C(O)=O
InChI:   InChI=1/C13H12N4O5/c18-12-8(2-1-3-11(12)17(21)22)5-15-10(13(19)20)4-9-6-14-7-16-9/h1-3,5-7,10,18H,4H2,(H,14,16)(H,19,20)/b15-5+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=86.3041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.262 g/mol  logS: -2.49639  SlogP: 1.13827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196521  Sterimol/B1: 2.61601  Sterimol/B2: 4.68722  Sterimol/B3: 5.96024
  Sterimol/B4: 6.00101  Sterimol/L: 12.7122 
 
 Surface and Volume Properties
  Accessible surface: 506.621  Positive charged surface: 311.872  Negative charged surface: 194.749  Volume: 257.75
  Hydrophobic surface: 273.713  Hydrophilic surface: 232.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.