MMsINC Database Search


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MMsINC code: MMs00431682

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

O1N=C(C)\C(=C\c2cccc(OC)c2OCC#N)\C1=O

InChI:

InChI=1/C14H12N2O4/c1-9-11(14(17)20-16-9)8-10-4-3-5-12(18-2)13(10)19-7-6-15/h3-5,8H,7H2,1-2H3/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.136 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -3.7746	SlogP: 1.91368	Reactive groups: 0

Topological Properties
Globularity: 0.0698574	Sterimol/B1: 2.53018	Sterimol/B2: 4.15581	Sterimol/B3: 5.5539
Sterimol/B4: 6.25675	Sterimol/L: 14.0936

Surface and Volume Properties
Accessible surface: 492.265	Positive charged surface: 298.541	Negative charged surface: 193.723	Volume: 250.75
Hydrophobic surface: 313.876	Hydrophilic surface: 178.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.