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PUBCHEM-ZINC00263787

 MMsINC code: MMs02647750
Type: Neutral
Formula: C12H11N5O3
SMILES:   O=C(N\N=C\c1ccccc1[N+](=O)[O-])c1[nH]nc(c1)C
InChI:   InChI=1/C12H11N5O3/c1-8-6-10(15-14-8)12(18)16-13-7-9-4-2-3-5-11(9)17(19)20/h2-7H,1H3,(H,14,15)(H,16,18)/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.252 g/mol  logS: -3.23073  SlogP: 1.39022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00297115  Sterimol/B1: 2.12603  Sterimol/B2: 2.50293  Sterimol/B3: 4.34547
  Sterimol/B4: 4.97521  Sterimol/L: 16.863 
 
 Surface and Volume Properties
  Accessible surface: 502.809  Positive charged surface: 254.265  Negative charged surface: 248.544  Volume: 239.5
  Hydrophobic surface: 291.384  Hydrophilic surface: 211.425
 
 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.