MMsINC Database Search


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MMsINC code: MMs01455215

Type: Tautomer
Formula: C₁₂H₁₂N₂

SMILES:

N=C1N(C=CC=C1)Cc1ccccc1

InChI:

InChI=1/C12H12N2/c13-12-8-4-5-9-14(12)10-11-6-2-1-3-7-11/h1-9,13H,10H2/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.254 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.55301	SlogP: 2.81577	Reactive groups: 0

Topological Properties
Globularity: 0.149718	Sterimol/B1: 2.15955	Sterimol/B2: 3.95561	Sterimol/B3: 4.27244
Sterimol/B4: 4.57538	Sterimol/L: 11.6565

Surface and Volume Properties
Accessible surface: 394.522	Positive charged surface: 228.769	Negative charged surface: 165.753	Volume: 194.375
Hydrophobic surface: 341.883	Hydrophilic surface: 52.639

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

search links for this molecule:

Parent related molecule:

MMs01455214
ENAMINE-ZINC03457869