MMsINC Database Search


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MMsINC code: MMs01582563

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O1CCOc2c1cc(cc2)/C(=N\Nc1[nH]c2c(n1)cccc2)/C

InChI:

InChI=1/C17H16N4O2/c1-11(12-6-7-15-16(10-12)23-9-8-22-15)20-21-17-18-13-4-2-3-5-14(13)19-17/h2-7,10H,8-9H2,1H3,(H2,18,19,21)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.895 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -4.58411	SlogP: 3.1702	Reactive groups: 0

Topological Properties
Globularity: 0.00804979	Sterimol/B1: 1.969	Sterimol/B2: 2.8999	Sterimol/B3: 2.95529
Sterimol/B4: 8.50278	Sterimol/L: 17.7199

Surface and Volume Properties
Accessible surface: 565.864	Positive charged surface: 370.528	Negative charged surface: 195.336	Volume: 290.5
Hydrophobic surface: 459.543	Hydrophilic surface: 106.321

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.