MMsINC Database Search


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MMsINC code: MMs01744968

Type: Neutral
Formula: C₁₇H₂₀ClN₅

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2NCCC(C)C

InChI:

InChI=1/C17H20ClN5/c1-12(2)7-8-19-16-15-9-22-23(17(15)21-11-20-16)10-13-3-5-14(18)6-4-13/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3823 kcal/mol

Physical Properties
Molecular Weight: 329.835 g/mol	logS: -5.3983	SlogP: 4.2524	Reactive groups: 0

Topological Properties
Globularity: 0.0748458	Sterimol/B1: 2.80507	Sterimol/B2: 4.12771	Sterimol/B3: 4.91374
Sterimol/B4: 5.75582	Sterimol/L: 18.2567

Surface and Volume Properties
Accessible surface: 605.582	Positive charged surface: 397.989	Negative charged surface: 201.245	Volume: 321
Hydrophobic surface: 472.619	Hydrophilic surface: 132.963

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.