MMsINC Database Search


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MMsINC code: MMs01931140

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O1CCn2c(nc3cc(NC(=O)Nc4ccccc4)ccc23)C1

InChI:

InChI=1/C17H16N4O2/c22-17(18-12-4-2-1-3-5-12)19-13-6-7-15-14(10-13)20-16-11-23-9-8-21(15)16/h1-7,10H,8-9,11H2,(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4175 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.66262	SlogP: 3.7433	Reactive groups: 0

Topological Properties
Globularity: 0.0168703	Sterimol/B1: 2.66801	Sterimol/B2: 3.06886	Sterimol/B3: 3.11189
Sterimol/B4: 6.38038	Sterimol/L: 17.9499

Surface and Volume Properties
Accessible surface: 550.452	Positive charged surface: 365.18	Negative charged surface: 185.272	Volume: 288.125
Hydrophobic surface: 432.451	Hydrophilic surface: 118.001

Pharmacophoric Properties
Hydrogen bond donors: 2	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.