MMsINC Database Search


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MMsINC code: MMs02668809

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])c1ccccc1\N=C\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H14N2O2/c1-11-14(12-6-2-5-9-16(12)19-11)10-18-15-8-4-3-7-13(15)17(20)21/h2-10,19H,1H3,(H,20,21)/p-1/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1273 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -4.14276	SlogP: 2.59042	Reactive groups: 0

Topological Properties
Globularity: 0.105486	Sterimol/B1: 2.33264	Sterimol/B2: 4.42746	Sterimol/B3: 4.6544
Sterimol/B4: 7.82691	Sterimol/L: 15.084

Surface and Volume Properties
Accessible surface: 508.033	Positive charged surface: 261.637	Negative charged surface: 241.639	Volume: 270.125
Hydrophobic surface: 401.107	Hydrophilic surface: 106.926

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:

MMs02668808
PUBCHEM-ZINC00384137