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MMsINC code: MMs00077981

Type: Ionized
Formula: C₁₇H₁₄N₃O₃-

SMILES:

OCC(Nc1nc(nc2c1cccc2)-c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H15N3O3/c21-10-14(17(22)23)19-16-12-8-4-5-9-13(12)18-15(20-16)11-6-2-1-3-7-11/h1-9,14,21H,10H2,(H,22,23)(H,18,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8964 kcal/mol

Physical Properties
Molecular Weight: 308.317 g/mol	logS: -4.98155	SlogP: 0.8195	Reactive groups: 0

Topological Properties
Globularity: 0.0384709	Sterimol/B1: 3.33434	Sterimol/B2: 3.56645	Sterimol/B3: 4.4777
Sterimol/B4: 7.8072	Sterimol/L: 13.7049

Surface and Volume Properties
Accessible surface: 527.29	Positive charged surface: 282.863	Negative charged surface: 233.924	Volume: 285
Hydrophobic surface: 395.303	Hydrophilic surface: 131.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00077980
ASINEX-ZINC00119377