MMsINC Database Search


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MMsINC code: MMs00999163

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1nc(nc1CNC(=O)c1ccc(cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C18H17N3O2/c1-12-6-8-14(9-7-12)18(22)19-11-16-20-17(21-23-16)15-5-3-4-13(2)10-15/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)=77.8244 kcal/mol

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

Topological Properties
Globularity: 0.0473673	Sterimol/B1: 2.25696	Sterimol/B2: 3.52865	Sterimol/B3: 4.65173
Sterimol/B4: 7.00468	Sterimol/L: 18.722

Surface and Volume Properties
Accessible surface: 589.567	Positive charged surface: 326.851	Negative charged surface: 262.716	Volume: 301.5
Hydrophobic surface: 490.571	Hydrophilic surface: 98.996

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.