MMsINC Database Search


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MMsINC code: MMs03241302

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

N(=Nc1ccc(cc1)C)c1ccccc1N

InChI:

InChI=1/C13H13N3/c1-10-6-8-11(9-7-10)15-16-13-5-3-2-4-12(13)14/h2-9H,14H2,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2976 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -3.47248	SlogP: 3.99262	Reactive groups: 0

Topological Properties
Globularity: 0.0038766	Sterimol/B1: 2.10168	Sterimol/B2: 2.51223	Sterimol/B3: 3.99063
Sterimol/B4: 4.50714	Sterimol/L: 15.0026

Surface and Volume Properties
Accessible surface: 451.291	Positive charged surface: 257.64	Negative charged surface: 193.65	Volume: 217.625
Hydrophobic surface: 400.423	Hydrophilic surface: 50.868

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.