MMsINC Database Search


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MMsINC code: MMs02219684

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(c1cc(N)cc(N)c1)c1ccccc1

InChI:

InChI=1/C13H12N2O/c14-11-6-10(7-12(15)8-11)13(16)9-4-2-1-3-5-9/h1-8H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8049 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.89945	SlogP: 2.082	Reactive groups: 0

Topological Properties
Globularity: 0.0311099	Sterimol/B1: 2.7007	Sterimol/B2: 2.73395	Sterimol/B3: 4.14861
Sterimol/B4: 4.99716	Sterimol/L: 13.1879

Surface and Volume Properties
Accessible surface: 422.576	Positive charged surface: 255.746	Negative charged surface: 166.831	Volume: 208.875
Hydrophobic surface: 266.026	Hydrophilic surface: 156.55

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.