MMsINC Database Search


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MMsINC code: MMs01799793

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C/1NC(=O)N\C\1=C/c1cc(n(c1C)-c1ccc(cc1)C)C

InChI:

InChI=1/C17H17N3O2/c1-10-4-6-14(7-5-10)20-11(2)8-13(12(20)3)9-15-16(21)19-17(22)18-15/h4-9H,1-3H3,(H2,18,19,21,22)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8918 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.74154	SlogP: 2.58286	Reactive groups: 0

Topological Properties
Globularity: 0.0423618	Sterimol/B1: 3.07038	Sterimol/B2: 3.49638	Sterimol/B3: 4.29071
Sterimol/B4: 5.09589	Sterimol/L: 16.6732

Surface and Volume Properties
Accessible surface: 537.506	Positive charged surface: 308.201	Negative charged surface: 229.305	Volume: 285.5
Hydrophobic surface: 373.989	Hydrophilic surface: 163.517

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.