MMsINC Database Search


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MMsINC code: MMs00094079

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

OC=1c2c3N(CCc3ccc2)C(=O)C=1C(=O)NCc1ccncc1

InChI:

InChI=1/C18H15N3O3/c22-16-13-3-1-2-12-6-9-21(15(12)13)18(24)14(16)17(23)20-10-11-4-7-19-8-5-11/h1-5,7-8,22H,6,9-10H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2937 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -2.65907	SlogP: 1.83617	Reactive groups: 0

Topological Properties
Globularity: 0.0786518	Sterimol/B1: 2.42761	Sterimol/B2: 3.18356	Sterimol/B3: 4.98541
Sterimol/B4: 6.76775	Sterimol/L: 15.4235

Surface and Volume Properties
Accessible surface: 556.779	Positive charged surface: 371.509	Negative charged surface: 185.27	Volume: 294.625
Hydrophobic surface: 426.332	Hydrophilic surface: 130.447

Pharmacophoric Properties
Hydrogen bond donors: 2	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.