MMsINC Database Search


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MMsINC code: MMs00135899

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NCc1cccnc1)Cc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8526 kcal/mol

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

Topological Properties
Globularity: 0.0376004	Sterimol/B1: 2.52818	Sterimol/B2: 3.59624	Sterimol/B3: 3.81643
Sterimol/B4: 3.87169	Sterimol/L: 17.3142

Surface and Volume Properties
Accessible surface: 508.703	Positive charged surface: 343.526	Negative charged surface: 165.177	Volume: 249.125
Hydrophobic surface: 446.053	Hydrophilic surface: 62.65

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.