MMsINC Database Search


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MMsINC code: MMs01014875

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O=C1N2C(=Nc3c1cc(NC(=O)c1ncccc1)cc3)CCCC2

InChI:

InChI=1/C18H16N4O2/c23-17(15-5-1-3-9-19-15)20-12-7-8-14-13(11-12)18(24)22-10-4-2-6-16(22)21-14/h1,3,5,7-9,11H,2,4,6,10H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2525 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -3.38453	SlogP: 3.0036	Reactive groups: 0

Topological Properties
Globularity: 0.0167625	Sterimol/B1: 2.42832	Sterimol/B2: 2.54297	Sterimol/B3: 3.38989
Sterimol/B4: 6.71629	Sterimol/L: 18.414

Surface and Volume Properties
Accessible surface: 563.408	Positive charged surface: 377.201	Negative charged surface: 186.207	Volume: 297.125
Hydrophobic surface: 450.437	Hydrophilic surface: 112.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.