MMsINC Database Search


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MMsINC code: MMs00849925

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C18H17N3O2/c1-12-7-8-15(13(2)9-12)20-17(22)10-21-11-19-16-6-4-3-5-14(16)18(21)23/h3-9,11H,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3998 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.61256	SlogP: 3.05774	Reactive groups: 0

Topological Properties
Globularity: 0.0811024	Sterimol/B1: 2.23511	Sterimol/B2: 3.76101	Sterimol/B3: 4.60685
Sterimol/B4: 6.64681	Sterimol/L: 17.0842

Surface and Volume Properties
Accessible surface: 567.188	Positive charged surface: 344.622	Negative charged surface: 222.565	Volume: 297.875
Hydrophobic surface: 465.442	Hydrophilic surface: 101.746

Pharmacophoric Properties
Hydrogen bond donors: 1	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.