MMsINC Database Search


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MMsINC code: MMs02861699

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1c(nc(nc1-c1ccc(cc1)C)N)-c1ccc(cc1)C

InChI:

InChI=1/C17H16N4/c1-11-3-7-13(8-4-11)15-19-16(21-17(18)20-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.8159 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -7.09198	SlogP: 3.40464	Reactive groups: 0

Topological Properties
Globularity: 0.00505281	Sterimol/B1: 2.50612	Sterimol/B2: 2.51224	Sterimol/B3: 2.51442
Sterimol/B4: 8.198	Sterimol/L: 16.7667

Surface and Volume Properties
Accessible surface: 540.298	Positive charged surface: 317.216	Negative charged surface: 212.461	Volume: 279.625
Hydrophobic surface: 425.052	Hydrophilic surface: 115.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.