MMsINC Database Search


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MMsINC code: MMs00396330

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=N\Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H18N4O3/c1-22-14-8-11(9-15(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)=101.187 kcal/mol

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

Topological Properties
Globularity: 0.0110417	Sterimol/B1: 1.969	Sterimol/B2: 2.56346	Sterimol/B3: 3.03712
Sterimol/B4: 8.5389	Sterimol/L: 18.0704

Surface and Volume Properties
Accessible surface: 616.286	Positive charged surface: 471.449	Negative charged surface: 144.837	Volume: 307.625
Hydrophobic surface: 488.644	Hydrophilic surface: 127.642

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.