MMsINC Database Search


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MMsINC code: MMs01664967

Type: Neutral
Formula: C₁₅H₁₇N₅O₄

SMILES:

Oc1ccc(cc1)C1n2nnnc2NC(C)=C1C(OCCOC)=O

InChI:

InChI=1/C15H17N5O4/c1-9-12(14(22)24-8-7-23-2)13(10-3-5-11(21)6-4-10)20-15(16-9)17-18-19-20/h3-6,13,21H,7-8H2,1-2H3,(H,16,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0323 kcal/mol

Physical Properties
Molecular Weight: 331.332 g/mol	logS: -2.32159	SlogP: 0.9527	Reactive groups: 0

Topological Properties
Globularity: 0.184846	Sterimol/B1: 2.2691	Sterimol/B2: 2.98764	Sterimol/B3: 4.83112
Sterimol/B4: 9.18199	Sterimol/L: 14.1322

Surface and Volume Properties
Accessible surface: 540.172	Positive charged surface: 334.19	Negative charged surface: 172.359	Volume: 295.5
Hydrophobic surface: 383.543	Hydrophilic surface: 156.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.