MMsINC Database Search


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MMsINC code: MMs01332572

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O=C1N(CC(=O)N)C(=O)NC1(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H15N3O3/c1-16(14(21)19(9-13(17)20)15(22)18-16)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,9H2,1H3,(H2,17,20)(H,18,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1576 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -4.28604	SlogP: 1.4036	Reactive groups: 0

Topological Properties
Globularity: 0.148141	Sterimol/B1: 2.09241	Sterimol/B2: 2.5263	Sterimol/B3: 5.29314
Sterimol/B4: 7.46029	Sterimol/L: 14.4818

Surface and Volume Properties
Accessible surface: 510.402	Positive charged surface: 290.315	Negative charged surface: 208.764	Volume: 271.75
Hydrophobic surface: 304.435	Hydrophilic surface: 205.967

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.