MMsINC Database Search


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MMsINC code: MMs02238622

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

OC(=O)C(NC(=O)c1nc2c(nc1)cccc2)CC(C)C

InChI:

InChI=1/C15H17N3O3/c1-9(2)7-12(15(20)21)18-14(19)13-8-16-10-5-3-4-6-11(10)17-13/h3-6,8-9,12H,7H2,1-2H3,(H,18,19)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9179 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.53839	SlogP: 1.8589	Reactive groups: 0

Topological Properties
Globularity: 0.107496	Sterimol/B1: 2.20602	Sterimol/B2: 3.75118	Sterimol/B3: 3.98754
Sterimol/B4: 7.12705	Sterimol/L: 14.5726

Surface and Volume Properties
Accessible surface: 529.738	Positive charged surface: 330.932	Negative charged surface: 198.806	Volume: 271.75
Hydrophobic surface: 329.067	Hydrophilic surface: 200.671

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02238623
NCID-ZINC01581180