MMsINC Database Search


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MMsINC code: MMs00125503

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O\N=C/1\CCCc2c\1[nH]c1c2cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4773 kcal/mol

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

Topological Properties
Globularity: 0.030084	Sterimol/B1: 2.9432	Sterimol/B2: 2.94739	Sterimol/B3: 3.40325
Sterimol/B4: 4.87554	Sterimol/L: 12.324

Surface and Volume Properties
Accessible surface: 407.989	Positive charged surface: 254.146	Negative charged surface: 147.999	Volume: 197.125
Hydrophobic surface: 298.264	Hydrophilic surface: 109.725

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.