MMsINC Database Search


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MMsINC code: MMs01560269

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C)c1ccccc1Nc1nc(nc(c1)C)-c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0087 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.9068	SlogP: 3.90982	Reactive groups: 0

Topological Properties
Globularity: 0.0339424	Sterimol/B1: 2.18659	Sterimol/B2: 2.85497	Sterimol/B3: 3.4385
Sterimol/B4: 9.69951	Sterimol/L: 14.9888

Surface and Volume Properties
Accessible surface: 550.713	Positive charged surface: 360.825	Negative charged surface: 184.846	Volume: 299.875
Hydrophobic surface: 472.352	Hydrophilic surface: 78.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.