MMsINC Database Search


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MMsINC code: MMs00458390

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

N(=C(\Nc1ccccc1)/C)/c1ccccc1

InChI:

InChI=1/C14H14N2/c1-12(15-13-8-4-2-5-9-13)16-14-10-6-3-7-11-14/h2-11H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9826 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -3.51296	SlogP: 3.8486	Reactive groups: 0

Topological Properties
Globularity: 0.122905	Sterimol/B1: 2.20582	Sterimol/B2: 2.25322	Sterimol/B3: 4.73071
Sterimol/B4: 6.5676	Sterimol/L: 13.1814

Surface and Volume Properties
Accessible surface: 448.464	Positive charged surface: 253.171	Negative charged surface: 195.293	Volume: 223.5
Hydrophobic surface: 431.947	Hydrophilic surface: 16.517

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.