MMsINC Database Search


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MMsINC code: MMs03698429

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

[nH]1ncc2c1/C(/CC2)=C/c1ccccc1

InChI:

InChI=1/C13H12N2/c1-2-4-10(5-3-1)8-11-6-7-12-9-14-15-13(11)12/h1-5,8-9H,6-7H2,(H,14,15)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1501 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -2.2965	SlogP: 2.89647	Reactive groups: 0

Topological Properties
Globularity: 0.0463227	Sterimol/B1: 2.71275	Sterimol/B2: 3.05543	Sterimol/B3: 3.4476
Sterimol/B4: 4.38321	Sterimol/L: 13.4017

Surface and Volume Properties
Accessible surface: 408.91	Positive charged surface: 265.024	Negative charged surface: 143.887	Volume: 202.625
Hydrophobic surface: 349.896	Hydrophilic surface: 59.014

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.