MMsINC Database Search


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MMsINC code: MMs00805713

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1nc(nc1CNC(=O)c1ccccc1C)-c1ccc(cc1)C

InChI:

InChI=1/C18H17N3O2/c1-12-7-9-14(10-8-12)17-20-16(23-21-17)11-19-18(22)15-6-4-3-5-13(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)=88.7444 kcal/mol

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

Topological Properties
Globularity: 0.0422846	Sterimol/B1: 3.1361	Sterimol/B2: 3.87594	Sterimol/B3: 4.40996
Sterimol/B4: 5.43834	Sterimol/L: 18.632

Surface and Volume Properties
Accessible surface: 589.898	Positive charged surface: 333.173	Negative charged surface: 256.725	Volume: 299
Hydrophobic surface: 498.1	Hydrophilic surface: 91.798

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.