MMsINC Database Search


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MMsINC code: MMs03449471

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

n1ccccc1\N=C\c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7414 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -2.83666	SlogP: 3.14062	Reactive groups: 0

Topological Properties
Globularity: 0.00400826	Sterimol/B1: 2.10332	Sterimol/B2: 2.51222	Sterimol/B3: 3.46835
Sterimol/B4: 4.2554	Sterimol/L: 15.0614

Surface and Volume Properties
Accessible surface: 439.436	Positive charged surface: 277.006	Negative charged surface: 162.431	Volume: 207.75
Hydrophobic surface: 402.353	Hydrophilic surface: 37.083

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.