MMsINC Database Search


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MMsINC code: MMs02164402

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

[nH]1nc(cc1)\C=C\C=C\c1ccccc1

InChI:

InChI=1/C13H12N2/c1-2-6-12(7-3-1)8-4-5-9-13-10-11-14-15-13/h1-11H,(H,14,15)/b8-4+,9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8777 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -3.35384	SlogP: 3.1363	Reactive groups: 0

Topological Properties
Globularity: 9.5616e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09981	Sterimol/B3: 3.47812
Sterimol/B4: 4.31126	Sterimol/L: 16.0482

Surface and Volume Properties
Accessible surface: 451.888	Positive charged surface: 231.694	Negative charged surface: 220.194	Volume: 209.75
Hydrophobic surface: 360.847	Hydrophilic surface: 91.041

Pharmacophoric Properties
Hydrogen bond donors: 2	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.