MMsINC Database Search


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MMsINC code: MMs02455138

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

N(=Nc1ccccc1)c1ccccc1C

InChI:

InChI=1/C13H12N2/c1-11-7-5-6-10-13(11)15-14-12-8-3-2-4-9-12/h2-10H,1H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8628 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -3.43815	SlogP: 4.41042	Reactive groups: 0

Topological Properties
Globularity: 0.00535754	Sterimol/B1: 2.06427	Sterimol/B2: 2.10511	Sterimol/B3: 2.51219
Sterimol/B4: 6.66406	Sterimol/L: 13.9655

Surface and Volume Properties
Accessible surface: 431.089	Positive charged surface: 231.009	Negative charged surface: 200.08	Volume: 208.5
Hydrophobic surface: 431.089	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	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.