MMsINC Database Search


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MMsINC code: MMs00068584

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)c1cccnc1

InChI:

InChI=1/C15H15N3O3/c19-14(12-3-1-5-16-11-12)17-6-8-18(9-7-17)15(20)13-4-2-10-21-13/h1-5,10-11H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.828 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -1.90177	SlogP: 1.2728	Reactive groups: 0

Topological Properties
Globularity: 0.046281	Sterimol/B1: 2.85831	Sterimol/B2: 3.14978	Sterimol/B3: 3.55695
Sterimol/B4: 5.38563	Sterimol/L: 16.5692

Surface and Volume Properties
Accessible surface: 502.141	Positive charged surface: 333.171	Negative charged surface: 168.97	Volume: 263.5
Hydrophobic surface: 417.928	Hydrophilic surface: 84.213

Pharmacophoric Properties
Hydrogen bond donors: 0	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.