MMsINC Database Search


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MMsINC code: MMs01955258

Type: Neutral
Formula: C₁₇H₁₉ClN₄

SMILES:

Clc1ccc(cc1)-c1c2n(nc1C)C(NC(C)C)=CC(=N2)C

InChI:

InChI=1/C17H19ClN4/c1-10(2)19-15-9-11(3)20-17-16(12(4)21-22(15)17)13-5-7-14(18)8-6-13/h5-10,19H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1417 kcal/mol

Physical Properties
Molecular Weight: 314.82 g/mol	logS: -5.16078	SlogP: 4.41432	Reactive groups: 0

Topological Properties
Globularity: 0.0634226	Sterimol/B1: 1.978	Sterimol/B2: 2.76773	Sterimol/B3: 3.87983
Sterimol/B4: 8.95575	Sterimol/L: 17.1496

Surface and Volume Properties
Accessible surface: 580.726	Positive charged surface: 334.771	Negative charged surface: 245.955	Volume: 307.125
Hydrophobic surface: 502.052	Hydrophilic surface: 78.674

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.