MMsINC Database Search


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MMsINC code: MMs00356905

Type: Ionized
Formula: C₂₀H₁₅N₂O₃-

SMILES:

O=C(NCc1cccnc1)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H16N2O3/c23-19(22-13-14-6-5-11-21-12-14)17-9-3-1-7-15(17)16-8-2-4-10-18(16)20(24)25/h1-12H,13H2,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0047 kcal/mol

Physical Properties
Molecular Weight: 331.351 g/mol	logS: -4.697	SlogP: 2.3085	Reactive groups: 0

Topological Properties
Globularity: 0.180401	Sterimol/B1: 2.86891	Sterimol/B2: 4.56938	Sterimol/B3: 4.66195
Sterimol/B4: 8.6978	Sterimol/L: 14.1671

Surface and Volume Properties
Accessible surface: 565.116	Positive charged surface: 319.66	Negative charged surface: 245.168	Volume: 316.125
Hydrophobic surface: 459.574	Hydrophilic surface: 105.542

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00356904
ASINEX-ZINC04635605