MMsINC Database Search


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MMsINC code: MMs00402108

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O1CCCC1CNC(=O)Nc1cnc2c(cccc2)c1O

InChI:

InChI=1/C15H17N3O3/c19-14-11-5-1-2-6-12(11)16-9-13(14)18-15(20)17-8-10-4-3-7-21-10/h1-2,5-6,9-10H,3-4,7-8H2,(H,16,19)(H2,17,18,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4491 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.3498	SlogP: 2.2409	Reactive groups: 0

Topological Properties
Globularity: 0.0258946	Sterimol/B1: 3.12029	Sterimol/B2: 3.41814	Sterimol/B3: 3.80641
Sterimol/B4: 4.74415	Sterimol/L: 18.0318

Surface and Volume Properties
Accessible surface: 538.594	Positive charged surface: 384.535	Negative charged surface: 148.318	Volume: 269.75
Hydrophobic surface: 404.475	Hydrophilic surface: 134.119

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.