MMsINC Database Search


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MMsINC code: MMs00595017

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)Nc1nc(cc(c1)C)C

InChI:

InChI=1/C18H17N3O/c1-12-10-13(2)19-17(11-12)21-18(22)20-16-9-5-7-14-6-3-4-8-15(14)16/h3-11H,1-2H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3534 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.97036	SlogP: 4.49564	Reactive groups: 0

Topological Properties
Globularity: 0.0191598	Sterimol/B1: 2.72476	Sterimol/B2: 2.84656	Sterimol/B3: 2.92808
Sterimol/B4: 6.70891	Sterimol/L: 16.8641

Surface and Volume Properties
Accessible surface: 550.957	Positive charged surface: 328.48	Negative charged surface: 212.24	Volume: 290.25
Hydrophobic surface: 486.784	Hydrophilic surface: 64.173

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.