MMsINC Database Search


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MMsINC code: MMs03524414

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

N(N=Nc1ccccc1)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7403 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -3.44889	SlogP: 4.10582	Reactive groups: 0

Topological Properties
Globularity: 0.00338684	Sterimol/B1: 2.10323	Sterimol/B2: 2.51223	Sterimol/B3: 3.20062
Sterimol/B4: 5.1895	Sterimol/L: 15.6203

Surface and Volume Properties
Accessible surface: 461.126	Positive charged surface: 243.885	Negative charged surface: 217.241	Volume: 219.375
Hydrophobic surface: 436.97	Hydrophilic surface: 24.156

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.