MMsINC Database Search


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MMsINC code: MMs02169752

Type: Neutral
Formula: C₁₈H₁₇ClN₄

SMILES:

Clc1ccc(N=Nc2cc3CCCN(c3cc2)CCC#N)cc1

InChI:

InChI=1/C18H17ClN4/c19-15-4-6-16(7-5-15)21-22-17-8-9-18-14(13-17)3-1-11-23(18)12-2-10-20/h4-9,13H,1-3,11-12H2/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.452 kcal/mol

Physical Properties
Molecular Weight: 324.815 g/mol	logS: -4.58431	SlogP: 5.42165	Reactive groups: 0

Topological Properties
Globularity: 0.014685	Sterimol/B1: 2.84211	Sterimol/B2: 2.9103	Sterimol/B3: 4.37157
Sterimol/B4: 6.45212	Sterimol/L: 18.6319

Surface and Volume Properties
Accessible surface: 596.429	Positive charged surface: 329.894	Negative charged surface: 266.535	Volume: 309.125
Hydrophobic surface: 505.99	Hydrophilic surface: 90.439

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.