MMsINC Database Search


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MMsINC code: MMs02416578

Type: Neutral
Formula: C₁₄H₁₈N₄

SMILES:

[nH]1cccc1/C(=N/N=C(\CC)/c1[nH]ccc1)/CC

InChI:

InChI=1/C14H18N4/c1-3-11(13-7-5-9-15-13)17-18-12(4-2)14-8-6-10-16-14/h5-10,15-16H,3-4H2,1-2H3/b17-11-,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1145 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -1.70104	SlogP: 3.3562	Reactive groups: 0

Topological Properties
Globularity: 0.0654051	Sterimol/B1: 2.0969	Sterimol/B2: 3.36965	Sterimol/B3: 4.39609
Sterimol/B4: 7.34293	Sterimol/L: 13.1147

Surface and Volume Properties
Accessible surface: 494.374	Positive charged surface: 286.165	Negative charged surface: 208.209	Volume: 253.625
Hydrophobic surface: 340.637	Hydrophilic surface: 153.737

Pharmacophoric Properties
Hydrogen bond donors: 2	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.