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NANOSIN-ZINC04738504

 MMsINC code: MMs02210705
Type: Neutral
Formula: C16H13N5O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C\c2n[nH]cc2-c2ccccc2)cc1
InChI:   InChI=1/C16H13N5O2/c22-21(23)14-8-6-13(7-9-14)19-18-11-16-15(10-17-20-16)12-4-2-1-3-5-12/h1-11,19H,(H,17,20)/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.313 g/mol  logS: -4.81248  SlogP: 3.4309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198172  Sterimol/B1: 2.36606  Sterimol/B2: 3.04868  Sterimol/B3: 3.17806
  Sterimol/B4: 7.82732  Sterimol/L: 17.6545 
 
 Surface and Volume Properties
  Accessible surface: 555.397  Positive charged surface: 278.055  Negative charged surface: 277.343  Volume: 283.375
  Hydrophobic surface: 348.519  Hydrophilic surface: 206.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.