MMsINC Database Search


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MMsINC code: MMs01399069

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ncc(nc1)C)CC

InChI:

InChI=1/C15H15N3O3/c1-3-21-15(20)11-6-4-5-7-12(11)18-14(19)13-9-16-10(2)8-17-13/h4-9H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0278 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.01384	SlogP: 2.21402	Reactive groups: 0

Topological Properties
Globularity: 0.0246183	Sterimol/B1: 2.57406	Sterimol/B2: 2.63553	Sterimol/B3: 3.00065
Sterimol/B4: 9.38762	Sterimol/L: 15.5494

Surface and Volume Properties
Accessible surface: 538.749	Positive charged surface: 371.836	Negative charged surface: 166.912	Volume: 268.5
Hydrophobic surface: 428.047	Hydrophilic surface: 110.702

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.