MMsINC Database Search


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MMsINC code: MMs00631796

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

o1cccc1C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC

InChI:

InChI=1/C18H16N4O2/c1-3-22-17-13(10-12-7-6-11(2)9-14(12)19-17)16(21-22)20-18(23)15-5-4-8-24-15/h4-10H,3H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5235 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -6.22116	SlogP: 4.02452	Reactive groups: 0

Topological Properties
Globularity: 0.0151603	Sterimol/B1: 2.05862	Sterimol/B2: 2.53167	Sterimol/B3: 3.43458
Sterimol/B4: 9.30784	Sterimol/L: 17.8639

Surface and Volume Properties
Accessible surface: 582.443	Positive charged surface: 342.537	Negative charged surface: 229.729	Volume: 302
Hydrophobic surface: 475.535	Hydrophilic surface: 106.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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.