MMsINC Database Search


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MMsINC code: MMs03793890

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1c(N)c(C#N)c(cc1C)-c1ccc(cc1)CC

InChI:

InChI=1/C15H15N3/c1-3-11-4-6-12(7-5-11)13-8-10(2)18-15(17)14(13)9-16/h4-8H,3H2,1-2H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0205 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -4.23872	SlogP: 3.07327	Reactive groups: 0

Topological Properties
Globularity: 0.0516564	Sterimol/B1: 2.49035	Sterimol/B2: 3.88274	Sterimol/B3: 3.93511
Sterimol/B4: 6.18262	Sterimol/L: 14.1455

Surface and Volume Properties
Accessible surface: 478.709	Positive charged surface: 297.28	Negative charged surface: 177.315	Volume: 246.625
Hydrophobic surface: 322.76	Hydrophilic surface: 155.949

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.