MMsINC Database Search


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MMsINC code: MMs01858641

Type: Neutral
Formula: C₁₅H₁₇ClN₄

SMILES:

Clc1cc2c3ncnc(NCCCCC)c3[nH]c2cc1

InChI:

InChI=1/C15H17ClN4/c1-2-3-4-7-17-15-14-13(18-9-19-15)11-8-10(16)5-6-12(11)20-14/h5-6,8-9,20H,2-4,7H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6267 kcal/mol

Physical Properties
Molecular Weight: 288.782 g/mol	logS: -4.79455	SlogP: 4.3666	Reactive groups: 0

Topological Properties
Globularity: 0.0107583	Sterimol/B1: 2.37532	Sterimol/B2: 2.37571	Sterimol/B3: 4.15192
Sterimol/B4: 5.89829	Sterimol/L: 19.1995

Surface and Volume Properties
Accessible surface: 546.103	Positive charged surface: 343.701	Negative charged surface: 197.136	Volume: 278.25
Hydrophobic surface: 421.428	Hydrophilic surface: 124.675

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.