MMsINC Database Search


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MMsINC code: MMs00135962

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NCc1ccncc1)Cc1ccc(cc1)C

InChI:

InChI=1/C15H16N2O/c1-12-2-4-13(5-3-12)10-15(18)17-11-14-6-8-16-9-7-14/h2-9H,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8655 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.57616	SlogP: 2.51529	Reactive groups: 0

Topological Properties
Globularity: 0.0379343	Sterimol/B1: 2.47423	Sterimol/B2: 3.62209	Sterimol/B3: 3.62331
Sterimol/B4: 3.87877	Sterimol/L: 16.6892

Surface and Volume Properties
Accessible surface: 513.215	Positive charged surface: 351.261	Negative charged surface: 161.954	Volume: 250.75
Hydrophobic surface: 448.809	Hydrophilic surface: 64.406

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.