MMsINC Database Search


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MMsINC code: MMs02698286

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

n1cc(ccc1)\C=N\c1ccc(N(C)C)cc1

InChI:

InChI=1/C14H15N3/c1-17(2)14-7-5-13(6-8-14)16-11-12-4-3-9-15-10-12/h3-11H,1-2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5276 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -1.97889	SlogP: 2.8982	Reactive groups: 0

Topological Properties
Globularity: 0.0212602	Sterimol/B1: 2.56953	Sterimol/B2: 2.9666	Sterimol/B3: 3.18343
Sterimol/B4: 4.69851	Sterimol/L: 16.2965

Surface and Volume Properties
Accessible surface: 479.578	Positive charged surface: 362.68	Negative charged surface: 116.899	Volume: 237.25
Hydrophobic surface: 446.792	Hydrophilic surface: 32.786

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.