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MAYBRIDGE-ZINC04362463

 MMsINC code: MMs02170840
Type: Neutral
Formula: C14H13N5O4
SMILES:   o1cccc1CNc1ncnc(NCc2occc2)c1[N+](=O)[O-]
InChI:   InChI=1/C14H13N5O4/c20-19(21)12-13(15-7-10-3-1-5-22-10)17-9-18-14(12)16-8-11-4-2-6-23-11/h1-6,9H,7-8H2,(H2,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.289 g/mol  logS: -4.33235  SlogP: 3.3278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038946  Sterimol/B1: 2.41757  Sterimol/B2: 3.00994  Sterimol/B3: 3.90123
  Sterimol/B4: 6.73152  Sterimol/L: 17.3673 
 
 Surface and Volume Properties
  Accessible surface: 567.905  Positive charged surface: 295.876  Negative charged surface: 272.03  Volume: 276
  Hydrophobic surface: 374.513  Hydrophilic surface: 193.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.