MMsINC Database Search


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MMsINC code: MMs02027359

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

o1c(nnc1NC(=O)c1ccc(N(C)C)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C18H18N4O3/c1-22(2)14-8-4-12(5-9-14)16(23)19-18-21-20-17(25-18)13-6-10-15(24-3)11-7-13/h4-11H,1-3H3,(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5451 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -5.90143	SlogP: 3.0635	Reactive groups: 0

Topological Properties
Globularity: 0.00325814	Sterimol/B1: 2.51301	Sterimol/B2: 2.51303	Sterimol/B3: 3.94677
Sterimol/B4: 4.37762	Sterimol/L: 21.5898

Surface and Volume Properties
Accessible surface: 612.606	Positive charged surface: 413.361	Negative charged surface: 199.246	Volume: 323.625
Hydrophobic surface: 485.61	Hydrophilic surface: 126.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.