MMsINC Database Search


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MMsINC code: MMs01761293

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

O(C(C)C)c1ccc(cc1OC)-c1n[nH]c(c1)C(=O)N\N=C\c1cccnc1

InChI:

InChI=1/C20H21N5O3/c1-13(2)28-18-7-6-15(9-19(18)27-3)16-10-17(24-23-16)20(26)25-22-12-14-5-4-8-21-11-14/h4-13H,1-3H3,(H,23,24)(H,25,26)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.464 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -4.01933	SlogP: 3.0314	Reactive groups: 0

Topological Properties
Globularity: 0.00879006	Sterimol/B1: 2.13974	Sterimol/B2: 2.50086	Sterimol/B3: 4.44321
Sterimol/B4: 8.08684	Sterimol/L: 22.7666

Surface and Volume Properties
Accessible surface: 685.786	Positive charged surface: 472.418	Negative charged surface: 213.368	Volume: 362.875
Hydrophobic surface: 475.066	Hydrophilic surface: 210.72

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.