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MMsINC code: MMs01011331

Type: Ionized
Formula: C₂₀H₁₄N₃O₂-

SMILES:

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

InChI:

InChI=1/C20H15N3O2/c1-12-7-9-14(10-8-12)18-17-15(20(24)25)11-16(21-19(17)23-22-18)13-5-3-2-4-6-13/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)=78.4547 kcal/mol

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

Topological Properties
Globularity: 0.028955	Sterimol/B1: 3.03045	Sterimol/B2: 3.73242	Sterimol/B3: 3.82038
Sterimol/B4: 5.48644	Sterimol/L: 18.3405

Surface and Volume Properties
Accessible surface: 566.803	Positive charged surface: 289.575	Negative charged surface: 268.948	Volume: 313
Hydrophobic surface: 412.137	Hydrophilic surface: 154.666

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:

MMs01011330
CHEMDIV-ZINC06748942