MMsINC Database Search


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MMsINC code: MMs02788653

Type: Neutral
Formula: C₂₀H₁₆N₄O₃

SMILES:

O=C/1NC(=O)N\C\1=C\c1c2c(n(c1)CC(=O)Nc1ccccc1)cccc2

InChI:

InChI=1/C20H16N4O3/c25-18(21-14-6-2-1-3-7-14)12-24-11-13(15-8-4-5-9-17(15)24)10-16-19(26)23-20(27)22-16/h1-11H,12H2,(H,21,25)(H2,22,23,26,27)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0249 kcal/mol

Physical Properties
Molecular Weight: 360.373 g/mol	logS: -4.66009	SlogP: 2.7267	Reactive groups: 0

Topological Properties
Globularity: 0.100228	Sterimol/B1: 2.83388	Sterimol/B2: 4.03148	Sterimol/B3: 5.12967
Sterimol/B4: 8.01313	Sterimol/L: 17.2732

Surface and Volume Properties
Accessible surface: 614.14	Positive charged surface: 350.856	Negative charged surface: 256.749	Volume: 330
Hydrophobic surface: 421.134	Hydrophilic surface: 193.006

Pharmacophoric Properties
Hydrogen bond donors: 3	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.