MMsINC Database Search


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MMsINC code: MMs03330648

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

Oc1cc2c(cc1C(=O)N\N=C\CC)cccc2

InChI:

InChI=1/C14H14N2O2/c1-2-7-15-16-14(18)12-8-10-5-3-4-6-11(10)9-13(12)17/h3-9,17H,2H2,1H3,(H,16,18)/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6113 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.49531	SlogP: 2.671	Reactive groups: 0

Topological Properties
Globularity: 0.0142116	Sterimol/B1: 2.46747	Sterimol/B2: 3.54275	Sterimol/B3: 3.91267
Sterimol/B4: 5.88996	Sterimol/L: 16.374

Surface and Volume Properties
Accessible surface: 491.378	Positive charged surface: 293.949	Negative charged surface: 187.216	Volume: 238.5
Hydrophobic surface: 349.786	Hydrophilic surface: 141.592

Pharmacophoric Properties
Hydrogen bond donors: 2	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.