MMsINC Database Search


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MMsINC code: MMs02138909

Type: Neutral
Formula: C₁₅H₁₇ClN₄O₂

SMILES:

Clc1ccccc1-c1noc(C)c1NC(=O)N1CCNCC1

InChI:

InChI=1/C15H17ClN4O2/c1-10-13(18-15(21)20-8-6-17-7-9-20)14(19-22-10)11-4-2-3-5-12(11)16/h2-5,17H,6-9H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4382 kcal/mol

Physical Properties
Molecular Weight: 320.78 g/mol	logS: -3.32719	SlogP: 2.74052	Reactive groups: 0

Topological Properties
Globularity: 0.12698	Sterimol/B1: 2.44465	Sterimol/B2: 3.69859	Sterimol/B3: 3.90854
Sterimol/B4: 9.57842	Sterimol/L: 12.8022

Surface and Volume Properties
Accessible surface: 530.112	Positive charged surface: 336.15	Negative charged surface: 193.962	Volume: 286.875
Hydrophobic surface: 467.618	Hydrophilic surface: 62.494

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02138910
MAYBRIDGE-ZINC00138664