MMsINC Database Search


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MMsINC code: MMs00003555

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O(Cc1ccccc1)c1cccnc1N

InChI:

InChI=1/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.17 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -1.97716	SlogP: 2.5092	Reactive groups: 0

Topological Properties
Globularity: 0.0938526	Sterimol/B1: 3.61698	Sterimol/B2: 3.62079	Sterimol/B3: 4.04216
Sterimol/B4: 4.30424	Sterimol/L: 14.0773

Surface and Volume Properties
Accessible surface: 425.991	Positive charged surface: 274.615	Negative charged surface: 151.376	Volume: 203.125
Hydrophobic surface: 335.448	Hydrophilic surface: 90.543

Pharmacophoric Properties
Hydrogen bond donors: 1	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.