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CHEMBLOCK-ZINC01430937

 MMsINC code: MMs00523791
Type: Neutral
Formula: C18H14N4O3
SMILES:   O=C1Nc2[nH]nc(c2C(C1)c1ccc([N+](=O)[O-])cc1)-c1ccccc1
InChI:   InChI=1/C18H14N4O3/c23-15-10-14(11-6-8-13(9-7-11)22(24)25)16-17(20-21-18(16)19-15)12-4-2-1-3-5-12/h1-9,14H,10H2,(H2,19,20,21,23)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.335 g/mol  logS: -5.22793  SlogP: 3.459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257174  Sterimol/B1: 3.71668  Sterimol/B2: 4.19006  Sterimol/B3: 5.11259
  Sterimol/B4: 6.54571  Sterimol/L: 12.7754 
 
 Surface and Volume Properties
  Accessible surface: 532.768  Positive charged surface: 259.351  Negative charged surface: 273.417  Volume: 296
  Hydrophobic surface: 325.719  Hydrophilic surface: 207.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.