MMsINC Database Search


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MMsINC code: MMs00520086

Type: Neutral
Formula: C₁₆H₂₁N₅O₃

SMILES:

O(C)c1cc2c(nc(nc2N)N2CCN(CC2)C(=O)C)cc1OC

InChI:

InChI=1/C16H21N5O3/c1-10(22)20-4-6-21(7-5-20)16-18-12-9-14(24-3)13(23-2)8-11(12)15(17)19-16/h8-9H,4-7H2,1-3H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.003 kcal/mol

Physical Properties
Molecular Weight: 331.376 g/mol	logS: -3.01925	SlogP: 0.8977	Reactive groups: 0

Topological Properties
Globularity: 0.037269	Sterimol/B1: 2.50747	Sterimol/B2: 4.85578	Sterimol/B3: 4.95248
Sterimol/B4: 6.15223	Sterimol/L: 17.534

Surface and Volume Properties
Accessible surface: 579.376	Positive charged surface: 463.575	Negative charged surface: 110.821	Volume: 307.125
Hydrophobic surface: 417.311	Hydrophilic surface: 162.065

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.