MMsINC Database Search


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MMsINC code: MMs02861524

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

Nc1ccc(cc1)C(CC#N)c1ccc(N)cc1

InChI:

InChI=1/C15H15N3/c16-10-9-15(11-1-5-13(17)6-2-11)12-3-7-14(18)8-4-12/h1-8,15H,9,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3724 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -2.76342	SlogP: 2.89658	Reactive groups: 0

Topological Properties
Globularity: 0.191933	Sterimol/B1: 2.41468	Sterimol/B2: 4.56406	Sterimol/B3: 4.71151
Sterimol/B4: 5.31717	Sterimol/L: 13.138

Surface and Volume Properties
Accessible surface: 472.482	Positive charged surface: 297.541	Negative charged surface: 174.941	Volume: 242.5
Hydrophobic surface: 277.999	Hydrophilic surface: 194.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.