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MMsINC code: MMs01653432

Type: Neutral
Formula: C₁₇H₁₇ClN₆O

SMILES:

Clc1cc(NC(=O)CN2CCN(CC2)c2ncccn2)c(cc1)C#N

InChI:

InChI=1/C17H17ClN6O/c18-14-3-2-13(11-19)15(10-14)22-16(25)12-23-6-8-24(9-7-23)17-20-4-1-5-21-17/h1-5,10H,6-9,12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.373 kcal/mol

Physical Properties
Molecular Weight: 356.817 g/mol	logS: -3.94527	SlogP: 1.76238	Reactive groups: 0

Topological Properties
Globularity: 0.0512446	Sterimol/B1: 3.48456	Sterimol/B2: 3.8217	Sterimol/B3: 4.38138
Sterimol/B4: 5.74547	Sterimol/L: 18.1617

Surface and Volume Properties
Accessible surface: 611.153	Positive charged surface: 403.948	Negative charged surface: 207.205	Volume: 323.5
Hydrophobic surface: 474.23	Hydrophilic surface: 136.923

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01653433
ENAMINE-ZINC06083182