MMsINC Database Search


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MMsINC code: MMs01564763

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂

SMILES:

Clc1ccc(N\N=C\c2c3c([nH]c2C)cccc3)cc1C(O)=O

InChI:

InChI=1/C17H14ClN3O2/c1-10-14(12-4-2-3-5-16(12)20-10)9-19-21-11-6-7-15(18)13(8-11)17(22)23/h2-9,20-21H,1H3,(H,22,23)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6106 kcal/mol

Physical Properties
Molecular Weight: 327.771 g/mol	logS: -4.31389	SlogP: 4.27392	Reactive groups: 0

Topological Properties
Globularity: 0.00227358	Sterimol/B1: 2.1038	Sterimol/B2: 2.39994	Sterimol/B3: 2.51199
Sterimol/B4: 6.81277	Sterimol/L: 17.9601

Surface and Volume Properties
Accessible surface: 559.595	Positive charged surface: 293.938	Negative charged surface: 259.842	Volume: 298
Hydrophobic surface: 402.918	Hydrophilic surface: 156.677

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01564764
ENAMINE-ZINC04923803