MMsINC Database Search


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MMsINC code: MMs02361998

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1NC(=O)NC(NCCCCc2ccccc2)=C1

InChI:

InChI=1/C14H17N3O2/c18-13-10-12(16-14(19)17-13)15-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H3,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.5078 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.08111	SlogP: 1.27967	Reactive groups: 0

Topological Properties
Globularity: 0.0471363	Sterimol/B1: 3.6171	Sterimol/B2: 3.61956	Sterimol/B3: 3.68911
Sterimol/B4: 4.56175	Sterimol/L: 17.3555

Surface and Volume Properties
Accessible surface: 518.42	Positive charged surface: 319.97	Negative charged surface: 198.45	Volume: 251.875
Hydrophobic surface: 337.616	Hydrophilic surface: 180.804

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.