MMsINC Database Search


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MMsINC code: MMs02203980

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

n1ccc(cc1)\C=N\Nc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8031 kcal/mol

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

Topological Properties
Globularity: 0.00361595	Sterimol/B1: 2.10458	Sterimol/B2: 2.51234	Sterimol/B3: 2.92241
Sterimol/B4: 5.25365	Sterimol/L: 15.5703

Surface and Volume Properties
Accessible surface: 462.331	Positive charged surface: 306.35	Negative charged surface: 155.981	Volume: 221
Hydrophobic surface: 401.756	Hydrophilic surface: 60.575

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.