MMsINC Database Search


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MMsINC code: MMs01169490

Type: Neutral
Formula: C₁₈H₁₉ClN₄O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NCCC)-c2n(ccc2)C)cc1

InChI:

InChI=1/C18H19ClN4O/c1-3-10-20-18(24)17-12-15(16-5-4-11-22(16)2)21-23(17)14-8-6-13(19)7-9-14/h4-9,11-12H,3,10H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3682 kcal/mol

Physical Properties
Molecular Weight: 342.83 g/mol	logS: -3.80232	SlogP: 4.0302	Reactive groups: 0

Topological Properties
Globularity: 0.0384457	Sterimol/B1: 2.55815	Sterimol/B2: 2.77793	Sterimol/B3: 3.17438
Sterimol/B4: 12.0202	Sterimol/L: 15.4126

Surface and Volume Properties
Accessible surface: 620.306	Positive charged surface: 352.781	Negative charged surface: 267.524	Volume: 329
Hydrophobic surface: 522.213	Hydrophilic surface: 98.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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.