MMsINC Database Search


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MMsINC code: MMs02339234

Type: Neutral
Formula: C₁₇H₁₈N₄O₄

SMILES:

O=C1NC(=O)N=C2N(c3cc(C)c(cc3N=C12)C)CCOC(=O)CC

InChI:

InChI=1/C17H18N4O4/c1-4-13(22)25-6-5-21-12-8-10(3)9(2)7-11(12)18-14-15(21)19-17(24)20-16(14)23/h7-8H,4-6H2,1-3H3,(H,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0648 kcal/mol

Physical Properties
Molecular Weight: 342.355 g/mol	logS: -4.51005	SlogP: 1.79744	Reactive groups: 1

Topological Properties
Globularity: 0.133948	Sterimol/B1: 2.25679	Sterimol/B2: 2.4088	Sterimol/B3: 5.79249
Sterimol/B4: 8.66275	Sterimol/L: 14.9662

Surface and Volume Properties
Accessible surface: 566.607	Positive charged surface: 360.916	Negative charged surface: 205.691	Volume: 309.875
Hydrophobic surface: 352.304	Hydrophilic surface: 214.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.