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PUBCHEM-ZINC06417735

 MMsINC code: MMs03718869
Type: Neutral
Formula: C11H11N5O2
SMILES:   O=[N+]([O-])c1cc(N=Nc2c(n[nH]c2C)C)ccc1
InChI:   InChI=1/C11H11N5O2/c1-7-11(8(2)13-12-7)15-14-9-4-3-5-10(6-9)16(17)18/h3-6H,1-2H3,(H,12,13)/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.242 g/mol  logS: -3.13073  SlogP: 3.35014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100327  Sterimol/B1: 2.51053  Sterimol/B2: 2.51178  Sterimol/B3: 2.56168
  Sterimol/B4: 7.0612  Sterimol/L: 14.49 
 
 Surface and Volume Properties
  Accessible surface: 458.325  Positive charged surface: 235.378  Negative charged surface: 222.946  Volume: 221.25
  Hydrophobic surface: 312.217  Hydrophilic surface: 146.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.