MMsINC Database Search


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MMsINC code: MMs01443988

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O(C(=O)c1cc(cc(c1)C)C)CC(=O)Nc1ncccn1

InChI:

InChI=1/C15H15N3O3/c1-10-6-11(2)8-12(7-10)14(20)21-9-13(19)18-15-16-4-3-5-17-15/h3-8H,9H2,1-2H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8507 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -4.21548	SlogP: 1.88894	Reactive groups: 0

Topological Properties
Globularity: 0.00624018	Sterimol/B1: 1.969	Sterimol/B2: 2.51225	Sterimol/B3: 2.51512
Sterimol/B4: 7.37155	Sterimol/L: 17.9239

Surface and Volume Properties
Accessible surface: 549.363	Positive charged surface: 370.274	Negative charged surface: 179.089	Volume: 270.375
Hydrophobic surface: 428.756	Hydrophilic surface: 120.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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.