MMsINC Database Search


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MMsINC code: MMs02115540

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C1NC(=NC2=C1CCCC2)NC(=O)c1ccccc1

InChI:

InChI=1/C15H15N3O2/c19-13(10-6-2-1-3-7-10)17-15-16-12-9-5-4-8-11(12)14(20)18-15/h1-3,6-7H,4-5,8-9H2,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4687 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.60109	SlogP: 1.7303	Reactive groups: 0

Topological Properties
Globularity: 0.0140346	Sterimol/B1: 2.94371	Sterimol/B2: 2.9565	Sterimol/B3: 3.7279
Sterimol/B4: 5.16558	Sterimol/L: 16.1974

Surface and Volume Properties
Accessible surface: 490.057	Positive charged surface: 314.614	Negative charged surface: 175.443	Volume: 254.75
Hydrophobic surface: 369.43	Hydrophilic surface: 120.627

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.