MMsINC Database Search


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MMsINC code: MMs02260194

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

N(c1ccc(NCCC#N)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5425 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.06095	SlogP: 3.75578	Reactive groups: 0

Topological Properties
Globularity: 0.0344279	Sterimol/B1: 2.80501	Sterimol/B2: 3.05942	Sterimol/B3: 3.13226
Sterimol/B4: 6.50489	Sterimol/L: 15.9063

Surface and Volume Properties
Accessible surface: 489.507	Positive charged surface: 302.3	Negative charged surface: 187.207	Volume: 248.5
Hydrophobic surface: 371.53	Hydrophilic surface: 117.977

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.