MMsINC Database Search


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MMsINC code: MMs03377544

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

OC(=O)Cc1ccccc1-c1cc(N=C=O)ccc1

InChI:

InChI=1/C15H11NO3/c17-10-16-13-6-3-5-11(8-13)14-7-2-1-4-12(14)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)=69.4998 kcal/mol

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

Topological Properties
Globularity: 0.163255	Sterimol/B1: 3.56657	Sterimol/B2: 3.63244	Sterimol/B3: 4.07646
Sterimol/B4: 6.38274	Sterimol/L: 14.01

Surface and Volume Properties
Accessible surface: 465.033	Positive charged surface: 254.054	Negative charged surface: 209.588	Volume: 237.875
Hydrophobic surface: 286.088	Hydrophilic surface: 178.945

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

MMs03377545
PUBCHEM-ZINC05764126