MMsINC Database Search


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MMsINC code: MMs00588692

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H15N3O3/c1-12(22)13-6-8-14(9-7-13)20-17(23)10-21-11-19-16-5-3-2-4-15(16)18(21)24/h2-9,11H,10H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4848 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -4.29044	SlogP: 2.6435	Reactive groups: 0

Topological Properties
Globularity: 0.0498318	Sterimol/B1: 3.39307	Sterimol/B2: 3.5814	Sterimol/B3: 4.37558
Sterimol/B4: 5.46259	Sterimol/L: 18.1594

Surface and Volume Properties
Accessible surface: 568.675	Positive charged surface: 332.217	Negative charged surface: 236.458	Volume: 297.25
Hydrophobic surface: 416.865	Hydrophilic surface: 151.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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.