MMsINC Database Search


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MMsINC code: MMs01884582

Type: Neutral
Formula: C₁₆H₂₁N₅O₂

SMILES:

O(C)c1cc2c(nc(nc2C)N\C(=N/C(=O)C(C)(C)C)\N)cc1

InChI:

InChI=1/C16H21N5O2/c1-9-11-8-10(23-5)6-7-12(11)19-15(18-9)21-14(17)20-13(22)16(2,3)4/h6-8H,1-5H3,(H3,17,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9079 kcal/mol

Physical Properties
Molecular Weight: 315.377 g/mol	logS: -4.34398	SlogP: 2.24612	Reactive groups: 0

Topological Properties
Globularity: 0.0466991	Sterimol/B1: 2.43962	Sterimol/B2: 3.47808	Sterimol/B3: 3.65992
Sterimol/B4: 8.37851	Sterimol/L: 14.2257

Surface and Volume Properties
Accessible surface: 549.134	Positive charged surface: 391.639	Negative charged surface: 152.402	Volume: 307.5
Hydrophobic surface: 351.263	Hydrophilic surface: 197.871

Pharmacophoric Properties
Hydrogen bond donors: 2	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.