MMsINC Database Search


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MMsINC code: MMs02339763

Type: Neutral
Formula: C₁₄H₉NO₃

SMILES:

O=C1c2c(-c3c1cc(N)cc3)cccc2C(O)=O

InChI:

InChI=1/C14H9NO3/c15-7-4-5-8-9-2-1-3-10(14(17)18)12(9)13(16)11(8)6-7/h1-6H,15H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0666 kcal/mol

Physical Properties
Molecular Weight: 239.23 g/mol	logS: -3.92885	SlogP: 2.1784	Reactive groups: 0

Topological Properties
Globularity: 9.97771e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09881	Sterimol/B3: 2.4505
Sterimol/B4: 6.48604	Sterimol/L: 13.3489

Surface and Volume Properties
Accessible surface: 421.193	Positive charged surface: 238.919	Negative charged surface: 170.35	Volume: 216.125
Hydrophobic surface: 240.221	Hydrophilic surface: 180.972

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02339764
NCID-ZINC01713214