MMsINC Database Search


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MMsINC code: MMs03363310

Type: Neutral
Formula: C₁₈H₁₉ClN₄

SMILES:

Cl\C(=C\c1ccccc1)\C=N\N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H19ClN4/c19-17(14-16-6-2-1-3-7-16)15-21-23-12-10-22(11-13-23)18-8-4-5-9-20-18/h1-9,14-15H,10-13H2/b17-14+,21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.157 kcal/mol

Physical Properties
Molecular Weight: 326.831 g/mol	logS: -3.51899	SlogP: 3.5782	Reactive groups: 0

Topological Properties
Globularity: 0.0568545	Sterimol/B1: 2.52393	Sterimol/B2: 3.15409	Sterimol/B3: 3.81174
Sterimol/B4: 8.52809	Sterimol/L: 16.0075

Surface and Volume Properties
Accessible surface: 586.143	Positive charged surface: 367.281	Negative charged surface: 218.862	Volume: 316.875
Hydrophobic surface: 550.011	Hydrophilic surface: 36.132

Pharmacophoric Properties
Hydrogen bond donors: 0	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.