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MMsINC code: MMs01011333

Type: Ionized
Formula: C₂₀H₁₄N₃O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1ccc(cc1)C)n[nH]c2-c1ccccc1

InChI:

InChI=1/C20H15N3O2/c1-12-7-9-13(10-8-12)16-11-15(20(24)25)17-18(22-23-19(17)21-16)14-5-3-2-4-6-14/h2-11H,1H3,(H,24,25)(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5814 kcal/mol

Physical Properties
Molecular Weight: 328.351 g/mol	logS: -7.14065	SlogP: 2.96382	Reactive groups: 0

Topological Properties
Globularity: 0.038854	Sterimol/B1: 3.41206	Sterimol/B2: 3.52603	Sterimol/B3: 4.52093
Sterimol/B4: 4.90424	Sterimol/L: 18.1269

Surface and Volume Properties
Accessible surface: 566.427	Positive charged surface: 287.347	Negative charged surface: 271.037	Volume: 311.5
Hydrophobic surface: 411.944	Hydrophilic surface: 154.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01011332
CHEMDIV-ZINC06748943