MMsINC Database Search


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MMsINC code: MMs00803086

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1nc(nc1CNC(=O)c1ccccc1C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6903 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -6.0456	SlogP: 3.54984	Reactive groups: 0

Topological Properties
Globularity: 0.0490015	Sterimol/B1: 2.45816	Sterimol/B2: 4.38538	Sterimol/B3: 4.85733
Sterimol/B4: 5.71504	Sterimol/L: 18.0932

Surface and Volume Properties
Accessible surface: 580.923	Positive charged surface: 330.149	Negative charged surface: 250.774	Volume: 297.875
Hydrophobic surface: 492.325	Hydrophilic surface: 88.598

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.