MMsINC Database Search


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MMsINC code: MMs03852548

Type: Ionized
Formula: C₁₆H₁₀NO₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1cc2c(nccc2)cc1

InChI:

InChI=1/C16H11NO2/c18-16(19)12-5-3-11(4-6-12)13-7-8-15-14(10-13)2-1-9-17-15/h1-10H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3042 kcal/mol

Physical Properties
Molecular Weight: 248.261 g/mol	logS: -4.62965	SlogP: 2.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0339608	Sterimol/B1: 2.39199	Sterimol/B2: 2.70499	Sterimol/B3: 3.23804
Sterimol/B4: 5.49828	Sterimol/L: 15.7711

Surface and Volume Properties
Accessible surface: 461.509	Positive charged surface: 231.314	Negative charged surface: 220.601	Volume: 237
Hydrophobic surface: 349.757	Hydrophilic surface: 111.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03852547
PUBCHEM-ZINC06756743