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MMsINC code: MMs03515975

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

O=C([O-])c1ccc(cc1)\C=C(\C(=O)NCC=C)/C#N

InChI:

InChI=1/C14H12N2O3/c1-2-7-16-13(17)12(9-15)8-10-3-5-11(6-4-10)14(18)19/h2-6,8H,1,7H2,(H,16,17)(H,18,19)/p-1/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.757 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -3.14987	SlogP: 0.259284	Reactive groups: 0

Topological Properties
Globularity: 0.144494	Sterimol/B1: 2.32829	Sterimol/B2: 3.17796	Sterimol/B3: 4.03911
Sterimol/B4: 8.01146	Sterimol/L: 13.6411

Surface and Volume Properties
Accessible surface: 492.643	Positive charged surface: 242.341	Negative charged surface: 250.302	Volume: 242.375
Hydrophobic surface: 238.684	Hydrophilic surface: 253.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03515974
PUBCHEM-ZINC06054137