MMsINC Database Search


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MMsINC code: MMs00479985

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

O(C(=O)c1c2c([nH]nc2-c2ccccc2)nc(c1)-c1cccnc1)CC

InChI:

InChI=1/C20H16N4O2/c1-2-26-20(25)15-11-16(14-9-6-10-21-12-14)22-19-17(15)18(23-24-19)13-7-4-3-5-8-13/h3-12H,2H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.249 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -5.88768	SlogP: 3.8636	Reactive groups: 0

Topological Properties
Globularity: 0.047763	Sterimol/B1: 2.16603	Sterimol/B2: 3.50077	Sterimol/B3: 3.7635
Sterimol/B4: 10.3347	Sterimol/L: 16.8036

Surface and Volume Properties
Accessible surface: 591.682	Positive charged surface: 399.346	Negative charged surface: 183.466	Volume: 325.5
Hydrophobic surface: 466.437	Hydrophilic surface: 125.245

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.