MMsINC Database Search


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MMsINC code: MMs01005457

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O=C1N(C(=O)c2c1ccnc2)c1cc(cc(c1)C)C

InChI:

InChI=1/C15H12N2O2/c1-9-5-10(2)7-11(6-9)17-14(18)12-3-4-16-8-13(12)15(17)19/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.341 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.44829	SlogP: 2.49904	Reactive groups: 0

Topological Properties
Globularity: 0.00908225	Sterimol/B1: 2.22989	Sterimol/B2: 2.51241	Sterimol/B3: 2.51711
Sterimol/B4: 7.26463	Sterimol/L: 13.7679

Surface and Volume Properties
Accessible surface: 463.716	Positive charged surface: 293.067	Negative charged surface: 170.649	Volume: 236.875
Hydrophobic surface: 378.358	Hydrophilic surface: 85.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.