MMsINC Database Search


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MMsINC code: MMs02625937

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O(C)c1ccc(cc1C(=O)NCc1cccnc1)C(=O)N

InChI:

InChI=1/C15H15N3O3/c1-21-13-5-4-11(14(16)19)7-12(13)15(20)18-9-10-3-2-6-17-8-10/h2-8H,9H2,1H3,(H2,16,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4321 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.34327	SlogP: 1.3855	Reactive groups: 0

Topological Properties
Globularity: 0.0465847	Sterimol/B1: 2.57292	Sterimol/B2: 3.41759	Sterimol/B3: 3.82001
Sterimol/B4: 9.17461	Sterimol/L: 14.2617

Surface and Volume Properties
Accessible surface: 529.884	Positive charged surface: 373.529	Negative charged surface: 156.355	Volume: 267.5
Hydrophobic surface: 363.682	Hydrophilic surface: 166.202

Pharmacophoric Properties
Hydrogen bond donors: 2	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.