MMsINC Database Search


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MMsINC code: MMs01605631

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C(=O)c1cc2nc(n(c2cc1)CC)-c1ncccc1)CC

InChI:

InChI=1/C17H17N3O2/c1-3-20-15-9-8-12(17(21)22-4-2)11-14(15)19-16(20)13-7-5-6-10-18-13/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6412 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.13106	SlogP: 3.5613	Reactive groups: 0

Topological Properties
Globularity: 0.0161756	Sterimol/B1: 2.09197	Sterimol/B2: 2.43711	Sterimol/B3: 3.44633
Sterimol/B4: 7.37879	Sterimol/L: 18.5249

Surface and Volume Properties
Accessible surface: 556.482	Positive charged surface: 369.628	Negative charged surface: 186.854	Volume: 290
Hydrophobic surface: 446.065	Hydrophilic surface: 110.417

Pharmacophoric Properties
Hydrogen bond donors: 0	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.