MMsINC Database Search


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MMsINC code: MMs01084697

Type: Ionized
Formula: C₁₆H₁₁N₂O₂-

SMILES:

O=C([O-])c1ccccc1Nc1nc2c(cc1)cccc2

InChI:

InChI=1/C16H12N2O2/c19-16(20)12-6-2-4-8-14(12)18-15-10-9-11-5-1-3-7-13(11)17-15/h1-10H,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8181 kcal/mol

Physical Properties
Molecular Weight: 263.276 g/mol	logS: -4.13485	SlogP: 2.3419	Reactive groups: 0

Topological Properties
Globularity: 0.0560082	Sterimol/B1: 2.67802	Sterimol/B2: 4.19962	Sterimol/B3: 4.27702
Sterimol/B4: 4.58554	Sterimol/L: 15.1779

Surface and Volume Properties
Accessible surface: 482.179	Positive charged surface: 236.5	Negative charged surface: 239.938	Volume: 250.125
Hydrophobic surface: 368.795	Hydrophilic surface: 113.384

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01084696
CHEMSTAR-ZINC03156600