MMsINC Database Search


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MMsINC code: MMs02419707

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O\N=C(/C)\c1cc2c3c([nH]c2cc1)cccc3

InChI:

InChI=1/C14H12N2O/c1-9(16-17)10-6-7-14-12(8-10)11-4-2-3-5-13(11)15-14/h2-8,15,17H,1H3/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4514 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.64895	SlogP: 3.5193	Reactive groups: 0

Topological Properties
Globularity: 0.0284575	Sterimol/B1: 2.25026	Sterimol/B2: 3.53769	Sterimol/B3: 4.64823
Sterimol/B4: 4.701	Sterimol/L: 13.7611

Surface and Volume Properties
Accessible surface: 441.295	Positive charged surface: 246.078	Negative charged surface: 184.589	Volume: 220.5
Hydrophobic surface: 344.436	Hydrophilic surface: 96.859

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.