MMsINC Database Search


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MMsINC code: MMs02701345

Type: Neutral
Formula: C₁₇H₁₉ClN₄

SMILES:

Clc1cc2c3ncnc(NCC4CCCCC4)c3[nH]c2cc1

InChI:

InChI=1/C17H19ClN4/c18-12-6-7-14-13(8-12)15-16(22-14)17(21-10-20-15)19-9-11-4-2-1-3-5-11/h6-8,10-11,22H,1-5,9H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0319 kcal/mol

Physical Properties
Molecular Weight: 314.82 g/mol	logS: -5.4095	SlogP: 4.7567	Reactive groups: 0

Topological Properties
Globularity: 0.0279845	Sterimol/B1: 2.62467	Sterimol/B2: 2.93427	Sterimol/B3: 3.37217
Sterimol/B4: 7.60625	Sterimol/L: 17.9916

Surface and Volume Properties
Accessible surface: 560.631	Positive charged surface: 358.493	Negative charged surface: 196.326	Volume: 300
Hydrophobic surface: 463.394	Hydrophilic surface: 97.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.