MMsINC Database Search


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MMsINC code: MMs01887163

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\NC(=O)c1ccc(nc1)C)CC

InChI:

InChI=1/C17H16N4O2/c1-3-21-14-7-5-4-6-13(14)15(17(21)23)19-20-16(22)12-9-8-11(2)18-10-12/h4-10H,3H2,1-2H3,(H,20,22)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.795 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.46435	SlogP: 1.89062	Reactive groups: 0

Topological Properties
Globularity: 0.0147463	Sterimol/B1: 2.09794	Sterimol/B2: 3.48395	Sterimol/B3: 3.84434
Sterimol/B4: 6.35179	Sterimol/L: 17.5765

Surface and Volume Properties
Accessible surface: 545.955	Positive charged surface: 321.38	Negative charged surface: 224.575	Volume: 292.5
Hydrophobic surface: 402.978	Hydrophilic surface: 142.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.