MMsINC Database Search


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MMsINC code: MMs00015361

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

N(c1ccc(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C12H13N3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,15H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0058 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -2.44696	SlogP: 2.5946	Reactive groups: 0

Topological Properties
Globularity: 0.0380426	Sterimol/B1: 2.24802	Sterimol/B2: 3.16782	Sterimol/B3: 3.28182
Sterimol/B4: 4.32182	Sterimol/L: 13.8573

Surface and Volume Properties
Accessible surface: 416.773	Positive charged surface: 274.478	Negative charged surface: 142.295	Volume: 202.875
Hydrophobic surface: 274.003	Hydrophilic surface: 142.77

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 0	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.