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NCID-ZINC04962661

 MMsINC code: MMs02419352
Type: Neutral
Formula: C11H9N5O5
SMILES:   o1cc(cc1[N+](=O)[O-])\C=N/NC(=O)N\N=C/c1ccoc1
InChI:   InChI=1/C11H9N5O5/c17-11(14-12-4-8-1-2-20-6-8)15-13-5-9-3-10(16(18)19)21-7-9/h1-7H,(H2,14,15,17)/b12-4-,13-5-

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Potential Energy
Epot(MMFF94)=134.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.223 g/mol  logS: -3.9174  SlogP: 1.448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271788  Sterimol/B1: 2.15298  Sterimol/B2: 3.43218  Sterimol/B3: 3.56311
  Sterimol/B4: 4.96082  Sterimol/L: 16.3708 
 
 Surface and Volume Properties
  Accessible surface: 496.192  Positive charged surface: 214.328  Negative charged surface: 281.864  Volume: 237.75
  Hydrophobic surface: 244.26  Hydrophilic surface: 251.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.