MMsINC Database Search


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MMsINC code: MMs00545048

Type: Neutral
Formula: C₁₇H₁₈N₆O₄

SMILES:

O(C)c1cc(ccc1OC)C1=NNc2n(c3c(n2)N(C)C(=O)N(C)C3=O)C1

InChI:

InChI=1/C17H18N6O4/c1-21-14-13(15(24)22(2)17(21)25)23-8-10(19-20-16(23)18-14)9-5-6-11(26-3)12(7-9)27-4/h5-7H,8H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.299 kcal/mol

Physical Properties
Molecular Weight: 370.369 g/mol	logS: -3.4605	SlogP: 1.6383	Reactive groups: 0

Topological Properties
Globularity: 0.0123213	Sterimol/B1: 2.39841	Sterimol/B2: 2.96474	Sterimol/B3: 3.21847
Sterimol/B4: 6.96597	Sterimol/L: 17.1871

Surface and Volume Properties
Accessible surface: 604.492	Positive charged surface: 475.578	Negative charged surface: 128.914	Volume: 327.25
Hydrophobic surface: 424.514	Hydrophilic surface: 179.978

Pharmacophoric Properties
Hydrogen bond donors: 1	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.