MMsINC Database Search


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MMsINC code: MMs02129286

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O\N=C\1/CCCc2[nH]c3c(c/12)cccc3

InChI:

InChI=1/C12H12N2O/c15-14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13,15H,3,6-7H2/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.546 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.21539	SlogP: 2.68247	Reactive groups: 0

Topological Properties
Globularity: 0.0337412	Sterimol/B1: 2.92837	Sterimol/B2: 2.95794	Sterimol/B3: 4.13683
Sterimol/B4: 5.53313	Sterimol/L: 11.8567

Surface and Volume Properties
Accessible surface: 400.474	Positive charged surface: 255.487	Negative charged surface: 139.143	Volume: 196.375
Hydrophobic surface: 298.416	Hydrophilic surface: 102.058

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.