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MMsINC code: MMs02178864

Type: Ionized
Formula: C₁₅H₁₃N₂O₂-

SMILES:

O=C([O-])\C(=C\c1ccccc1N)\c1ccc(N)cc1

InChI:

InChI=1/C15H14N2O2/c16-12-7-5-10(6-8-12)13(15(18)19)9-11-3-1-2-4-14(11)17/h1-9H,16-17H2,(H,18,19)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1416 kcal/mol

Physical Properties
Molecular Weight: 253.281 g/mol	logS: -3.3398	SlogP: 1.1415	Reactive groups: 0

Topological Properties
Globularity: 0.243041	Sterimol/B1: 2.30781	Sterimol/B2: 2.9168	Sterimol/B3: 5.44704
Sterimol/B4: 7.82919	Sterimol/L: 11.6653

Surface and Volume Properties
Accessible surface: 468.535	Positive charged surface: 278.666	Negative charged surface: 189.87	Volume: 247.375
Hydrophobic surface: 277.715	Hydrophilic surface: 190.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02178863
MDPI-ZINC03845531