MMsINC Database Search


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MMsINC code: MMs01024758

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(CC)c1ccccc1Nc1ncnc(Nc2ccc(OC)cc2)c1

InChI:

InChI=1/C19H20N4O2/c1-3-25-17-7-5-4-6-16(17)23-19-12-18(20-13-21-19)22-14-8-10-15(24-2)11-9-14/h4-13H,3H2,1-2H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4385 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.57887	SlogP: 4.3711	Reactive groups: 0

Topological Properties
Globularity: 0.0359638	Sterimol/B1: 2.02399	Sterimol/B2: 2.55229	Sterimol/B3: 4.32932
Sterimol/B4: 8.32157	Sterimol/L: 18.9774

Surface and Volume Properties
Accessible surface: 630.989	Positive charged surface: 448.837	Negative charged surface: 182.152	Volume: 329.75
Hydrophobic surface: 511.735	Hydrophilic surface: 119.254

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.