MMsINC Database Search


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MMsINC code: MMs00117289

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O(c1cc(OC)ccc1)c1ncc(N)cc1

InChI:

InChI=1/C12H12N2O2/c1-15-10-3-2-4-11(7-10)16-12-6-5-9(13)8-14-12/h2-8H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1379 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.99197	SlogP: 2.4647	Reactive groups: 0

Topological Properties
Globularity: 0.0767736	Sterimol/B1: 2.38879	Sterimol/B2: 2.6767	Sterimol/B3: 3.75398
Sterimol/B4: 6.07568	Sterimol/L: 13.5873

Surface and Volume Properties
Accessible surface: 442.242	Positive charged surface: 314.994	Negative charged surface: 127.248	Volume: 208
Hydrophobic surface: 361.527	Hydrophilic surface: 80.715

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.