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IBS-ZINC05207134

 MMsINC code: MMs01930333
Type: Neutral
Formula: C18H14N4O3
SMILES:   O=C1Nc2[nH]nc(c2C(C1)c1cc([N+](=O)[O-])ccc1)-c1ccccc1
InChI:   InChI=1/C18H14N4O3/c23-15-10-14(12-7-4-8-13(9-12)22(24)25)16-17(20-21-18(16)19-15)11-5-2-1-3-6-11/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)=100.993 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: 0.26174  Sterimol/B1: 3.81804  Sterimol/B2: 4.06598  Sterimol/B3: 5.07068
  Sterimol/B4: 7.29746  Sterimol/L: 12.9383 
 
 Surface and Volume Properties
  Accessible surface: 531.04  Positive charged surface: 260.728  Negative charged surface: 270.311  Volume: 296.125
  Hydrophobic surface: 325.238  Hydrophilic surface: 205.802
 
 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.