MMsINC Database Search


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MMsINC code: MMs03570585

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1nn(c2c1cccc2)C(C)(C)c1ccccc1

InChI:

InChI=1/C15H15N3/c1-15(2,12-8-4-3-5-9-12)18-14-11-7-6-10-13(14)16-17-18/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2033 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.47299	SlogP: 3.5262	Reactive groups: 0

Topological Properties
Globularity: 0.122704	Sterimol/B1: 2.17626	Sterimol/B2: 2.94364	Sterimol/B3: 4.90912
Sterimol/B4: 5.29476	Sterimol/L: 14.065

Surface and Volume Properties
Accessible surface: 445.174	Positive charged surface: 236.25	Negative charged surface: 208.924	Volume: 242.5
Hydrophobic surface: 366.698	Hydrophilic surface: 78.476

Pharmacophoric Properties
Hydrogen bond donors: 0	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.