MMsINC Database Search


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MMsINC code: MMs03511319

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

n1ccccc1N\N=C\c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0662 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -2.53395	SlogP: 2.83602	Reactive groups: 0

Topological Properties
Globularity: 0.00504764	Sterimol/B1: 2.11542	Sterimol/B2: 2.48568	Sterimol/B3: 2.51653
Sterimol/B4: 5.51235	Sterimol/L: 14.5544

Surface and Volume Properties
Accessible surface: 446.861	Positive charged surface: 293.866	Negative charged surface: 152.995	Volume: 220.375
Hydrophobic surface: 391.644	Hydrophilic surface: 55.217

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.