MMsINC Database Search


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MMsINC code: MMs02247239

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O1Cc2c(NC1c1[nH]ccc1)cccc2

InChI:

InChI=1/C12H12N2O/c1-2-5-10-9(4-1)8-15-12(14-10)11-6-3-7-13-11/h1-7,12-14H,8H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9601 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -1.69115	SlogP: 3.0175	Reactive groups: 0

Topological Properties
Globularity: 0.0464137	Sterimol/B1: 2.61962	Sterimol/B2: 3.00727	Sterimol/B3: 3.8954
Sterimol/B4: 4.15672	Sterimol/L: 13.6712

Surface and Volume Properties
Accessible surface: 415.107	Positive charged surface: 248.378	Negative charged surface: 166.729	Volume: 199.125
Hydrophobic surface: 326.009	Hydrophilic surface: 89.098

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.