MMsINC Database Search


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MMsINC code: MMs03216748

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

N(=Nc1ccc(N)cc1)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9587 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -3.15903	SlogP: 3.99262	Reactive groups: 0

Topological Properties
Globularity: 0.00418967	Sterimol/B1: 2.08762	Sterimol/B2: 2.10626	Sterimol/B3: 2.51241
Sterimol/B4: 6.61913	Sterimol/L: 14.8023

Surface and Volume Properties
Accessible surface: 448.996	Positive charged surface: 260.748	Negative charged surface: 188.248	Volume: 218.75
Hydrophobic surface: 388.052	Hydrophilic surface: 60.944

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.