MMsINC Database Search


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MMsINC code: MMs01069566

Type: Neutral
Formula: C₁₇H₁₈N₄O₄

SMILES:

o1nc(c2c1ncnc2NC(Cc1ccc(O)cc1)C(OCC)=O)C

InChI:

InChI=1/C17H18N4O4/c1-3-24-17(23)13(8-11-4-6-12(22)7-5-11)20-15-14-10(2)21-25-16(14)19-9-18-15/h4-7,9,13,22H,3,8H2,1-2H3,(H,18,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1268 kcal/mol

Physical Properties
Molecular Weight: 342.355 g/mol	logS: -4.16918	SlogP: 2.21809	Reactive groups: 0

Topological Properties
Globularity: 0.212019	Sterimol/B1: 4.08662	Sterimol/B2: 5.15702	Sterimol/B3: 5.31011
Sterimol/B4: 6.99146	Sterimol/L: 14.1805

Surface and Volume Properties
Accessible surface: 584.984	Positive charged surface: 366.341	Negative charged surface: 214.491	Volume: 314.375
Hydrophobic surface: 379.864	Hydrophilic surface: 205.12

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.