MMsINC Database Search


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MMsINC code: MMs03187672

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

n1ccccc1N\N=C\c1ccc(cc1)C

InChI:

InChI=1/C13H13N3/c1-11-5-7-12(8-6-11)10-15-16-13-4-2-3-9-14-13/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)=62.3324 kcal/mol

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

Topological Properties
Globularity: 0.0033429	Sterimol/B1: 2.10351	Sterimol/B2: 2.51223	Sterimol/B3: 3.33034
Sterimol/B4: 5.12352	Sterimol/L: 15.7456

Surface and Volume Properties
Accessible surface: 465.866	Positive charged surface: 297.137	Negative charged surface: 168.729	Volume: 220.25
Hydrophobic surface: 402.385	Hydrophilic surface: 63.481

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.