MMsINC Database Search


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MMsINC code: MMs00130348

Type: Neutral
Formula: C₁₇H₁₆N₆O₂

SMILES:

O=C(Nc1ccccc1-c1nn(nn1)CC(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C17H16N6O2/c1-11-6-8-12(9-7-11)17(25)19-14-5-3-2-4-13(14)16-20-22-23(21-16)10-15(18)24/h2-9H,10H2,1H3,(H2,18,24)(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4655 kcal/mol

Physical Properties
Molecular Weight: 336.355 g/mol	logS: -4.6376	SlogP: 1.65252	Reactive groups: 0

Topological Properties
Globularity: 0.0253403	Sterimol/B1: 2.63913	Sterimol/B2: 3.08121	Sterimol/B3: 3.10096
Sterimol/B4: 9.68234	Sterimol/L: 16.2169

Surface and Volume Properties
Accessible surface: 598.593	Positive charged surface: 344.347	Negative charged surface: 254.245	Volume: 308.25
Hydrophobic surface: 413.162	Hydrophilic surface: 185.431

Pharmacophoric Properties
Hydrogen bond donors: 2	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.