MMsINC Database Search


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MMsINC code: MMs02204050

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

n1cc(ccc1)\C=N\Nc1cc(ccc1)C

InChI:

InChI=1/C13H13N3/c1-11-4-2-6-13(8-11)16-15-10-12-5-3-7-14-9-12/h2-10,16H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7362 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -2.22269	SlogP: 2.83602	Reactive groups: 0

Topological Properties
Globularity: 0.00345927	Sterimol/B1: 2.10415	Sterimol/B2: 2.51236	Sterimol/B3: 2.86409
Sterimol/B4: 5.27261	Sterimol/L: 15.5831

Surface and Volume Properties
Accessible surface: 456.901	Positive charged surface: 299.154	Negative charged surface: 157.748	Volume: 222.5
Hydrophobic surface: 398.057	Hydrophilic surface: 58.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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.