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ASINEX-ZINC04061683

MMsINC code: MMs00299365

Type: Ionized
Formula: C₁₉H₁₄N₃O₃-

SMILES:

o1c2c(ncnc2NC(Cc2ccccc2)C(=O)[O-])c2c1cccc2

InChI:

InChI=1/C19H15N3O3/c23-19(24)14(10-12-6-2-1-3-7-12)22-18-17-16(20-11-21-18)13-8-4-5-9-15(13)25-17/h1-9,11,14H,10H2,(H,23,24)(H,20,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1815 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 332.339 g/mol	logS: -5.74193	SlogP: 2.14907	Reactive groups: 0

Topological Properties
Globularity: 0.0844933	Sterimol/B1: 2.54128	Sterimol/B2: 3.11694	Sterimol/B3: 4.28496
Sterimol/B4: 8.64783	Sterimol/L: 14.93

Surface and Volume Properties
Accessible surface: 558.92	Positive charged surface: 316.682	Negative charged surface: 236.818	Volume: 306.75
Hydrophobic surface: 406.451	Hydrophilic surface: 152.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00299364
ASINEX-ZINC04061683