MMsINC Database Search


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MMsINC code: MMs01537973

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O=C1Nc2c3c1cccc3c(cc2)CNC(=O)C

InChI:

InChI=1/C14H12N2O2/c1-8(17)15-7-9-5-6-12-13-10(9)3-2-4-11(13)14(18)16-12/h2-6H,7H2,1H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7924 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -3.74074	SlogP: 2.308	Reactive groups: 0

Topological Properties
Globularity: 0.0813507	Sterimol/B1: 2.24422	Sterimol/B2: 4.42623	Sterimol/B3: 4.66844
Sterimol/B4: 5.26471	Sterimol/L: 14.0774

Surface and Volume Properties
Accessible surface: 448.86	Positive charged surface: 261.342	Negative charged surface: 178.807	Volume: 225.5
Hydrophobic surface: 307.211	Hydrophilic surface: 141.649

Pharmacophoric Properties
Hydrogen bond donors: 2	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.