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MMsINC code: MMs01728939

Type: Neutral
Formula: C₁₆H₁₂ClN₅O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1ncccc1

InChI:

InChI=1/C16H12ClN5O/c17-12-6-4-11(5-7-12)14-9-15(21-20-14)16(23)22-19-10-13-3-1-2-8-18-13/h1-10H,(H,20,21)(H,22,23)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3388 kcal/mol

Physical Properties
Molecular Weight: 325.759 g/mol	logS: -4.15136	SlogP: 2.889	Reactive groups: 0

Topological Properties
Globularity: 2.54646e-07	Sterimol/B1: 2.10002	Sterimol/B2: 2.10018	Sterimol/B3: 3.15662
Sterimol/B4: 4.74313	Sterimol/L: 21.239

Surface and Volume Properties
Accessible surface: 582.038	Positive charged surface: 297.126	Negative charged surface: 284.911	Volume: 293.125
Hydrophobic surface: 420.856	Hydrophilic surface: 161.182

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.