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MMsINC code: MMs01583221

Type: Neutral
Formula: C₁₆H₁₈ClN₅O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C/1\NCCCCC\1

InChI:

InChI=1/C16H18ClN5O/c17-12-7-5-11(6-8-12)13-10-14(20-19-13)16(23)22-21-15-4-2-1-3-9-18-15/h5-8,10H,1-4,9H2,(H,18,21)(H,19,20)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2121 kcal/mol

Physical Properties
Molecular Weight: 331.807 g/mol	logS: -4.26477	SlogP: 2.937	Reactive groups: 0

Topological Properties
Globularity: 0.0172285	Sterimol/B1: 2.56807	Sterimol/B2: 3.07503	Sterimol/B3: 3.15179
Sterimol/B4: 5.51481	Sterimol/L: 20.2752

Surface and Volume Properties
Accessible surface: 585.181	Positive charged surface: 330.292	Negative charged surface: 254.889	Volume: 304.125
Hydrophobic surface: 423.79	Hydrophilic surface: 161.391

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.