MMsINC Database Search


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MMsINC code: MMs00573669

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

o1nc(C(=O)NCc2ccccc2)c(N)c1C(=O)c1ccccc1

InChI:

InChI=1/C18H15N3O3/c19-14-15(18(23)20-11-12-7-3-1-4-8-12)21-24-17(14)16(22)13-9-5-2-6-10-13/h1-10H,11,19H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3448 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -4.04479	SlogP: 2.6842	Reactive groups: 0

Topological Properties
Globularity: 0.0302003	Sterimol/B1: 3.0168	Sterimol/B2: 3.61291	Sterimol/B3: 3.65943
Sterimol/B4: 7.13611	Sterimol/L: 18.1044

Surface and Volume Properties
Accessible surface: 584.863	Positive charged surface: 328.517	Negative charged surface: 256.346	Volume: 299.125
Hydrophobic surface: 427.567	Hydrophilic surface: 157.296

Pharmacophoric Properties
Hydrogen bond donors: 2	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.