MMsINC Database Search


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MMsINC code: MMs03239472

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C(=O)CCc1[nH]c2c(cccc2)c1N=Nc1ccccc1)C

InChI:

InChI=1/C18H17N3O2/c1-23-17(22)12-11-16-18(14-9-5-6-10-15(14)19-16)21-20-13-7-3-2-4-8-13/h2-10,19H,11-12H2,1H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4925 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.04562	SlogP: 4.68887	Reactive groups: 1

Topological Properties
Globularity: 0.0388047	Sterimol/B1: 2.3792	Sterimol/B2: 3.65396	Sterimol/B3: 6.83063
Sterimol/B4: 7.59982	Sterimol/L: 14.4153

Surface and Volume Properties
Accessible surface: 582.59	Positive charged surface: 358.025	Negative charged surface: 219.14	Volume: 301.875
Hydrophobic surface: 514.301	Hydrophilic surface: 68.289

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.