MMsINC Database Search


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MMsINC code: MMs03107832

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(C)c1cc2c([nH]cc2CCNc2ncnc(c2)-c2cccnc2)cc1

InChI:

InChI=1/C20H19N5O/c1-26-16-4-5-18-17(9-16)14(12-23-18)6-8-22-20-10-19(24-13-25-20)15-3-2-7-21-11-15/h2-5,7,9-13,23H,6,8H2,1H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9521 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -3.70215	SlogP: 3.68307	Reactive groups: 0

Topological Properties
Globularity: 0.131772	Sterimol/B1: 2.48233	Sterimol/B2: 2.98285	Sterimol/B3: 6.8792
Sterimol/B4: 7.71809	Sterimol/L: 16.4021

Surface and Volume Properties
Accessible surface: 630.038	Positive charged surface: 446.448	Negative charged surface: 173.445	Volume: 336.875
Hydrophobic surface: 459.804	Hydrophilic surface: 170.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.