MMsINC Database Search


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MMsINC code: MMs03379732

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

OC(=O)Cc1ccc(cc1)-c1ccccc1N=C=O

InChI:

InChI=1/C15H11NO3/c17-10-16-14-4-2-1-3-13(14)12-7-5-11(6-8-12)9-15(18)19/h1-8H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5853 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -3.77244	SlogP: 2.94797	Reactive groups: 1

Topological Properties
Globularity: 0.0534714	Sterimol/B1: 2.48864	Sterimol/B2: 2.61495	Sterimol/B3: 3.64149
Sterimol/B4: 7.41827	Sterimol/L: 14.8034

Surface and Volume Properties
Accessible surface: 474	Positive charged surface: 264.089	Negative charged surface: 205.484	Volume: 239.75
Hydrophobic surface: 300.833	Hydrophilic surface: 173.167

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03379733
PUBCHEM-ZINC05766696