MMsINC Database Search


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MMsINC code: MMs00405983

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)Cn1c2c(nc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7825 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.90447	SlogP: 2.8998	Reactive groups: 0

Topological Properties
Globularity: 0.0762871	Sterimol/B1: 3.28195	Sterimol/B2: 3.52381	Sterimol/B3: 4.11447
Sterimol/B4: 5.95636	Sterimol/L: 17.1413

Surface and Volume Properties
Accessible surface: 563.181	Positive charged surface: 353.057	Negative charged surface: 210.125	Volume: 293.625
Hydrophobic surface: 448.546	Hydrophilic surface: 114.635

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.