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MMsINC code: MMs02974515

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(NCCNC(=O)Nc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C16H18N4O2/c1-12-4-6-13(7-5-12)15(21)18-9-10-19-16(22)20-14-3-2-8-17-11-14/h2-8,11H,9-10H2,1H3,(H,18,21)(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7496 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -2.58444	SlogP: 1.94152	Reactive groups: 0

Topological Properties
Globularity: 0.00842315	Sterimol/B1: 2.5495	Sterimol/B2: 2.7579	Sterimol/B3: 2.84852
Sterimol/B4: 5.68738	Sterimol/L: 20.4413

Surface and Volume Properties
Accessible surface: 582.92	Positive charged surface: 392.838	Negative charged surface: 190.082	Volume: 289.5
Hydrophobic surface: 456.951	Hydrophilic surface: 125.969

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.