MMsINC Database Search


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MMsINC code: MMs03224528

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

N(=Nc1ccccc1)c1c(cc(N)cc1C)C

InChI:

InChI=1/C14H15N3/c1-10-8-12(15)9-11(2)14(10)17-16-13-6-4-3-5-7-13/h3-9H,15H2,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7262 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -3.3195	SlogP: 4.30104	Reactive groups: 0

Topological Properties
Globularity: 0.0421581	Sterimol/B1: 2.05874	Sterimol/B2: 2.75472	Sterimol/B3: 3.06999
Sterimol/B4: 7.1118	Sterimol/L: 14.8433

Surface and Volume Properties
Accessible surface: 470.497	Positive charged surface: 282.977	Negative charged surface: 187.52	Volume: 235.125
Hydrophobic surface: 409.144	Hydrophilic surface: 61.353

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.