MMsINC Database Search


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MMsINC code: MMs00582968

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C(Nc1nn(c2nc(cc(c12)C)C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H18N4O/c1-12-11-13(2)21-19-17(12)18(23-24(19)3)22-20(25)16-10-6-8-14-7-4-5-9-15(14)16/h4-11H,1-3H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.753 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -6.48697	SlogP: 4.34984	Reactive groups: 0

Topological Properties
Globularity: 0.00675731	Sterimol/B1: 2.51867	Sterimol/B2: 2.59858	Sterimol/B3: 2.7241
Sterimol/B4: 8.24906	Sterimol/L: 17.414

Surface and Volume Properties
Accessible surface: 587.061	Positive charged surface: 364.854	Negative charged surface: 206.609	Volume: 324
Hydrophobic surface: 536.117	Hydrophilic surface: 50.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.