MMsINC Database Search


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MMsINC code: MMs00422574

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O=C(NCCNC(=O)c1nccnc1)c1ccc(cc1)C

InChI:

InChI=1/C15H16N4O2/c1-11-2-4-12(5-3-11)14(20)18-8-9-19-15(21)13-10-16-6-7-17-13/h2-7,10H,8-9H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2247 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -1.58204	SlogP: 0.94482	Reactive groups: 0

Topological Properties
Globularity: 0.00504329	Sterimol/B1: 2.37775	Sterimol/B2: 2.51212	Sterimol/B3: 3.21381
Sterimol/B4: 4.82794	Sterimol/L: 19.7777

Surface and Volume Properties
Accessible surface: 550.382	Positive charged surface: 380.682	Negative charged surface: 169.701	Volume: 273
Hydrophobic surface: 427.878	Hydrophilic surface: 122.504

Pharmacophoric Properties
Hydrogen bond donors: 2	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.