MMsINC Database Search


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MMsINC code: MMs00739898

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C16H15N3O3/c1-17-9-10(11-6-4-5-7-13(11)17)8-12-14(20)18(2)16(22)19(3)15(12)21/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.462 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.78303	SlogP: 1.9713	Reactive groups: 0

Topological Properties
Globularity: 0.0758133	Sterimol/B1: 2.16448	Sterimol/B2: 2.36011	Sterimol/B3: 4.83254
Sterimol/B4: 7.12571	Sterimol/L: 14.7832

Surface and Volume Properties
Accessible surface: 512.883	Positive charged surface: 358.193	Negative charged surface: 149.906	Volume: 277.625
Hydrophobic surface: 417.229	Hydrophilic surface: 95.654

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.