MMsINC Database Search


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MMsINC code: MMs02395783

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

Oc1ccccc1/C(/O)=C/C(=O)c1ccncc1

InChI:

InChI=1/C14H11NO3/c16-12-4-2-1-3-11(12)14(18)9-13(17)10-5-7-15-8-6-10/h1-9,16,18H/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9251 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -2.0175	SlogP: 2.569	Reactive groups: 1

Topological Properties
Globularity: 0.00857669	Sterimol/B1: 2.10339	Sterimol/B2: 2.56049	Sterimol/B3: 2.70556
Sterimol/B4: 5.94123	Sterimol/L: 14.618

Surface and Volume Properties
Accessible surface: 453.255	Positive charged surface: 279.07	Negative charged surface: 174.184	Volume: 226.75
Hydrophobic surface: 340.803	Hydrophilic surface: 112.452

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02395785 NCID-ZINC04714863	MMs02395787 NCID-ZINC04714863	MMs02395784 NCID-ZINC04714863
MMs02395786 NCID-ZINC04714863