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NCID-ZINC05081348

 MMsINC code: MMs02437656
Type: Neutral
Formula: C15H15N5O2
SMILES:   O=[N+]([O-])\C(=N/Nc1ccc(cc1)C)\N=Nc1ccc(cc1)C
InChI:   InChI=1/C15H15N5O2/c1-11-3-7-13(8-4-11)16-18-15(20(21)22)19-17-14-9-5-12(2)6-10-14/h3-10,16H,1-2H3/b18-15-,19-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.318 g/mol  logS: -5.22156  SlogP: 4.04694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00516559  Sterimol/B1: 2.42142  Sterimol/B2: 2.45156  Sterimol/B3: 2.51507
  Sterimol/B4: 8.29718  Sterimol/L: 17.8753 
 
 Surface and Volume Properties
  Accessible surface: 564.881  Positive charged surface: 287.167  Negative charged surface: 277.714  Volume: 278.375
  Hydrophobic surface: 455.231  Hydrophilic surface: 109.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.