MMsINC Database Search


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MMsINC code: MMs02581961

Type: Ionized
Formula: C₁₉H₉N₂O₃-

SMILES:

O=C1n2c(nc3c2cccc3)-c2c3c1ccc(c3ccc2)C(=O)[O-]

InChI:

InChI=1/C19H10N2O3/c22-18-13-9-8-11(19(23)24)10-4-3-5-12(16(10)13)17-20-14-6-1-2-7-15(14)21(17)18/h1-9H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2379 kcal/mol

Physical Properties
Molecular Weight: 313.292 g/mol	logS: -7.00169	SlogP: 2.2219	Reactive groups: 0

Topological Properties
Globularity: 0.00266831	Sterimol/B1: 2.47829	Sterimol/B2: 2.61041	Sterimol/B3: 4.97252
Sterimol/B4: 5.14135	Sterimol/L: 15.6767

Surface and Volume Properties
Accessible surface: 492.376	Positive charged surface: 222.729	Negative charged surface: 259.079	Volume: 277.5
Hydrophobic surface: 355.576	Hydrophilic surface: 136.8

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02581960
OTAVA-ZINC03145708