MMsINC Database Search


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MMsINC code: MMs01745324

Type: Neutral
Formula: C₁₆H₁₈ClN₅

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2NCC(C)C

InChI:

InChI=1/C16H18ClN5/c1-11(2)7-18-15-14-8-21-22(16(14)20-10-19-15)9-12-3-5-13(17)6-4-12/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5913 kcal/mol

Physical Properties
Molecular Weight: 315.808 g/mol	logS: -4.56963	SlogP: 3.8623	Reactive groups: 0

Topological Properties
Globularity: 0.0916933	Sterimol/B1: 4.25974	Sterimol/B2: 4.52286	Sterimol/B3: 4.73151
Sterimol/B4: 4.79083	Sterimol/L: 17.1287

Surface and Volume Properties
Accessible surface: 572.402	Positive charged surface: 370.576	Negative charged surface: 197.009	Volume: 301
Hydrophobic surface: 446.528	Hydrophilic surface: 125.874

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.