MMsINC Database Search


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MMsINC code: MMs01949842

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=N\Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H18N4O3/c1-22-14-9-8-11(15(23-2)16(14)24-3)10-18-21-17-19-12-6-4-5-7-13(12)20-17/h4-10H,1-3H3,(H2,19,20,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.94 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -4.17949	SlogP: 3.0347	Reactive groups: 0

Topological Properties
Globularity: 0.0235594	Sterimol/B1: 3.1718	Sterimol/B2: 3.33641	Sterimol/B3: 4.42181
Sterimol/B4: 5.57133	Sterimol/L: 18.7118

Surface and Volume Properties
Accessible surface: 584.917	Positive charged surface: 448.28	Negative charged surface: 136.636	Volume: 309.875
Hydrophobic surface: 478.248	Hydrophilic surface: 106.669

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.