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PUBCHEM-ZINC05276962

 MMsINC code: MMs03230663
Type: Neutral
Formula: C13H13N5O3
SMILES:   O=C(N\N=C(\C)/c1ccc([N+](=O)[O-])cc1)c1[nH]nc(c1)C
InChI:   InChI=1/C13H13N5O3/c1-8-7-12(16-14-8)13(19)17-15-9(2)10-3-5-11(6-4-10)18(20)21/h3-7H,1-2H3,(H,14,16)(H,17,19)/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.279 g/mol  logS: -3.53689  SlogP: 1.78032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033369  Sterimol/B1: 2.5309  Sterimol/B2: 3.13294  Sterimol/B3: 5.19813
  Sterimol/B4: 6.38084  Sterimol/L: 14.3743 
 
 Surface and Volume Properties
  Accessible surface: 509.552  Positive charged surface: 246.786  Negative charged surface: 262.766  Volume: 255.75
  Hydrophobic surface: 314.779  Hydrophilic surface: 194.773
 
 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.