MMsINC Database Search


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MMsINC code: MMs00015668

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

N(=Nc1cc(C)c(N)cc1)c1ccccc1C

InChI:

InChI=1/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8649 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -3.3195	SlogP: 4.30104	Reactive groups: 0

Topological Properties
Globularity: 0.00693587	Sterimol/B1: 2.01536	Sterimol/B2: 2.10561	Sterimol/B3: 2.51237
Sterimol/B4: 6.75195	Sterimol/L: 14.6563

Surface and Volume Properties
Accessible surface: 471.28	Positive charged surface: 279.297	Negative charged surface: 191.983	Volume: 236.75
Hydrophobic surface: 420.317	Hydrophilic surface: 50.963

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.