MMsINC Database Search


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MMsINC code: MMs01005454

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O=C1N(C(=O)c2c1ccnc2)c1ccc(cc1)CC

InChI:

InChI=1/C15H12N2O2/c1-2-10-3-5-11(6-4-10)17-14(18)12-7-8-16-9-13(12)15(17)19/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7786 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.48959	SlogP: 2.44457	Reactive groups: 0

Topological Properties
Globularity: 0.0209449	Sterimol/B1: 2.02549	Sterimol/B2: 3.43054	Sterimol/B3: 3.87594
Sterimol/B4: 4.12131	Sterimol/L: 15.8534

Surface and Volume Properties
Accessible surface: 459.392	Positive charged surface: 290.504	Negative charged surface: 168.887	Volume: 238.875
Hydrophobic surface: 349.259	Hydrophilic surface: 110.133

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.