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PUBCHEM-ZINC05690951

 MMsINC code: MMs03350708
Type: Neutral
Formula: C14H13N5O3
SMILES:   O=C(N\N=C\C=C/c1cc([N+](=O)[O-])ccc1)c1n[nH]c(c1)C
InChI:   InChI=1/C14H13N5O3/c1-10-8-13(17-16-10)14(20)18-15-7-3-5-11-4-2-6-12(9-11)19(21)22/h2-9H,1H3,(H,16,17)(H,18,20)/b5-3-,15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.29 g/mol  logS: -3.73655  SlogP: 2.05532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223096  Sterimol/B1: 3.24609  Sterimol/B2: 3.435  Sterimol/B3: 3.6889
  Sterimol/B4: 6.04822  Sterimol/L: 17.9032 
 
 Surface and Volume Properties
  Accessible surface: 555.082  Positive charged surface: 277.002  Negative charged surface: 278.08  Volume: 266.5
  Hydrophobic surface: 320.375  Hydrophilic surface: 234.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.