MMsINC Database Search


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MMsINC code: MMs03398249

Type: Neutral
Formula: C₁₆H₁₅ClN₄

SMILES:

Clc1ccccc1CN1CNc2n(c3c(n2)cccc3)C1

InChI:

InChI=1/C16H15ClN4/c17-13-6-2-1-5-12(13)9-20-10-18-16-19-14-7-3-4-8-15(14)21(16)11-20/h1-8H,9-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4976 kcal/mol

Physical Properties
Molecular Weight: 298.777 g/mol	logS: -4.05671	SlogP: 4.0652	Reactive groups: 0

Topological Properties
Globularity: 0.0844075	Sterimol/B1: 3.51282	Sterimol/B2: 3.63766	Sterimol/B3: 4.10184
Sterimol/B4: 4.87648	Sterimol/L: 15.9974

Surface and Volume Properties
Accessible surface: 516.261	Positive charged surface: 295.016	Negative charged surface: 221.245	Volume: 279.375
Hydrophobic surface: 430.502	Hydrophilic surface: 85.759

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.