MMsINC Database Search


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MMsINC code: MMs01004909

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1n[nH]c(c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C17H16N4O2/c1-23-14-6-4-13(5-7-14)15-9-16(21-20-15)17(22)19-11-12-3-2-8-18-10-12/h2-10H,11H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2305 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.07529	SlogP: 2.6767	Reactive groups: 0

Topological Properties
Globularity: 0.0208308	Sterimol/B1: 3.44435	Sterimol/B2: 3.54686	Sterimol/B3: 3.79048
Sterimol/B4: 4.79148	Sterimol/L: 20.3831

Surface and Volume Properties
Accessible surface: 583.225	Positive charged surface: 384.334	Negative charged surface: 198.89	Volume: 293.5
Hydrophobic surface: 439.68	Hydrophilic surface: 143.545

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.