MMsINC Database Search


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MMsINC code: MMs01912367

Type: Neutral
Formula: C₁₆H₁₆ClN₅O

SMILES:

Clc1cc2c3ncnc(N4CCC(CC4)C(=O)N)c3[nH]c2cc1

InChI:

InChI=1/C16H16ClN5O/c17-10-1-2-12-11(7-10)13-14(21-12)16(20-8-19-13)22-5-3-9(4-6-22)15(18)23/h1-2,7-9,21H,3-6H2,(H2,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7693 kcal/mol

Physical Properties
Molecular Weight: 329.791 g/mol	logS: -3.9535	SlogP: 2.4662	Reactive groups: 0

Topological Properties
Globularity: 0.0322195	Sterimol/B1: 2.50684	Sterimol/B2: 3.01597	Sterimol/B3: 3.27447
Sterimol/B4: 7.82456	Sterimol/L: 17.0722

Surface and Volume Properties
Accessible surface: 543.113	Positive charged surface: 331.297	Negative charged surface: 206.004	Volume: 291
Hydrophobic surface: 356.064	Hydrophilic surface: 187.049

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: no related molecules available.