MMsINC Database Search


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MMsINC code: MMs02389121

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

n1ccncc1\C=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C14H15N3/c1-17(2)14-7-4-12(5-8-14)3-6-13-11-15-9-10-16-13/h3-11H,1-2H3/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.123 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -1.19621	SlogP: 2.713	Reactive groups: 0

Topological Properties
Globularity: 0.0817082	Sterimol/B1: 2.52723	Sterimol/B2: 3.83725	Sterimol/B3: 4.52067
Sterimol/B4: 5.27795	Sterimol/L: 13.1204

Surface and Volume Properties
Accessible surface: 445.236	Positive charged surface: 355.843	Negative charged surface: 89.3932	Volume: 235.125
Hydrophobic surface: 422.346	Hydrophilic surface: 22.89

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.