MMsINC Database Search


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MMsINC code: MMs03168962

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O(CCCOc1ccccc1)c1cc(ccc1)-c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C20H19N5O2/c21-18-17-20(23-13-22-18)25-19(24-17)14-6-4-9-16(12-14)27-11-5-10-26-15-7-2-1-3-8-15/h1-4,6-9,12-13H,5,10-11H2,(H3,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5964 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -6.28661	SlogP: 3.45	Reactive groups: 0

Topological Properties
Globularity: 0.00309562	Sterimol/B1: 2.3745	Sterimol/B2: 2.37648	Sterimol/B3: 5.11822
Sterimol/B4: 5.5618	Sterimol/L: 22.9168

Surface and Volume Properties
Accessible surface: 664.078	Positive charged surface: 440.712	Negative charged surface: 223.366	Volume: 343.375
Hydrophobic surface: 481.275	Hydrophilic surface: 182.803

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.