MMsINC Database Search


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MMsINC code: MMs02252847

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

N(=C\c1ccccc1)/c1ccc(N)cc1

InChI:

InChI=1/C13H12N2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-10H,14H2/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.483 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -3.0305	SlogP: 3.0194	Reactive groups: 0

Topological Properties
Globularity: 0.0211863	Sterimol/B1: 2.6429	Sterimol/B2: 2.64344	Sterimol/B3: 3.55587
Sterimol/B4: 3.82925	Sterimol/L: 14.9776

Surface and Volume Properties
Accessible surface: 434.163	Positive charged surface: 260.551	Negative charged surface: 173.612	Volume: 208.375
Hydrophobic surface: 356.678	Hydrophilic surface: 77.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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.