MMsINC Database Search


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MMsINC code: MMs02442114

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

n1ccc(cc1)\C=C/c1ccc(N)cc1

InChI:

InChI=1/C13H12N2/c14-13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12/h1-10H,14H2/b2-1-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3041 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -2.7218	SlogP: 2.8342	Reactive groups: 0

Topological Properties
Globularity: 0.124173	Sterimol/B1: 3.09219	Sterimol/B2: 3.23829	Sterimol/B3: 3.46064
Sterimol/B4: 5.63126	Sterimol/L: 11.5445

Surface and Volume Properties
Accessible surface: 398.89	Positive charged surface: 273.138	Negative charged surface: 125.752	Volume: 202.375
Hydrophobic surface: 322.729	Hydrophilic surface: 76.161

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.