MMsINC Database Search


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MMsINC code: MMs00540815

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

N(=Nc1ccc(N)cc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.387 kcal/mol

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

Topological Properties
Globularity: 0.00323204	Sterimol/B1: 2.10353	Sterimol/B2: 2.51232	Sterimol/B3: 3.65775
Sterimol/B4: 4.16895	Sterimol/L: 15.7745

Surface and Volume Properties
Accessible surface: 461.479	Positive charged surface: 267.741	Negative charged surface: 193.739	Volume: 220.5
Hydrophobic surface: 399.244	Hydrophilic surface: 62.235

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.