MMsINC Database Search


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MMsINC code: MMs00578869

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C(Nc1ccccc1C(=O)N)c1cccnc1N1CCCC1

InChI:

InChI=1/C17H18N4O2/c18-15(22)12-6-1-2-8-14(12)20-17(23)13-7-5-9-19-16(13)21-10-3-4-11-21/h1-2,5-9H,3-4,10-11H2,(H2,18,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.264 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.1399	SlogP: 2.033	Reactive groups: 0

Topological Properties
Globularity: 0.0794073	Sterimol/B1: 2.75773	Sterimol/B2: 2.80488	Sterimol/B3: 3.97802
Sterimol/B4: 8.25269	Sterimol/L: 14.1576

Surface and Volume Properties
Accessible surface: 542.542	Positive charged surface: 385.424	Negative charged surface: 157.118	Volume: 294.375
Hydrophobic surface: 415.128	Hydrophilic surface: 127.414

Pharmacophoric Properties
Hydrogen bond donors: 2	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.