MMsINC Database Search


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MMsINC code: MMs01005469

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O=C1N(c2ccc(cc2C)C)C(=O)c2c1ccnc2

InChI:

InChI=1/C15H12N2O2/c1-9-3-4-13(10(2)7-9)17-14(18)11-5-6-16-8-12(11)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)=74.2768 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.13484	SlogP: 2.49904	Reactive groups: 0

Topological Properties
Globularity: 0.0980105	Sterimol/B1: 3.59087	Sterimol/B2: 3.88054	Sterimol/B3: 4.12258
Sterimol/B4: 4.81765	Sterimol/L: 14.6706

Surface and Volume Properties
Accessible surface: 464.661	Positive charged surface: 281.362	Negative charged surface: 183.299	Volume: 238.875
Hydrophobic surface: 380.995	Hydrophilic surface: 83.666

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.