MMsINC Database Search


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MMsINC code: MMs03495774

Type: Neutral
Formula: C₁₅H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)C(CCC(O)C)(C#N)Cn1ncnc1

InChI:

InChI=1/C15H17ClN4O/c1-12(21)6-7-15(8-17,9-20-11-18-10-19-20)13-2-4-14(16)5-3-13/h2-5,10-12,21H,6-7,9H2,1H3/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3368 kcal/mol

Physical Properties
Molecular Weight: 304.781 g/mol	logS: -3.09575	SlogP: 2.82048	Reactive groups: 0

Topological Properties
Globularity: 0.23059	Sterimol/B1: 4.19958	Sterimol/B2: 4.27637	Sterimol/B3: 4.28208
Sterimol/B4: 5.99169	Sterimol/L: 14.6441

Surface and Volume Properties
Accessible surface: 514.291	Positive charged surface: 294.236	Negative charged surface: 220.055	Volume: 285.625
Hydrophobic surface: 354.909	Hydrophilic surface: 159.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.