MMsINC Database Search


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MMsINC code: MMs00503123

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(CC(=O)N\N=C\c1c2c([nH]c1C)cccc2)c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-13-16(15-9-5-6-10-17(15)20-13)11-19-21-18(22)12-23-14-7-3-2-4-8-14/h2-11,20H,12H2,1H3,(H,21,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0483 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.21826	SlogP: 3.00542	Reactive groups: 0

Topological Properties
Globularity: 0.00296788	Sterimol/B1: 2.36584	Sterimol/B2: 2.37527	Sterimol/B3: 2.51192
Sterimol/B4: 7.25463	Sterimol/L: 20.1095

Surface and Volume Properties
Accessible surface: 590.01	Positive charged surface: 346.104	Negative charged surface: 238.091	Volume: 302.5
Hydrophobic surface: 475.361	Hydrophilic surface: 114.649

Pharmacophoric Properties
Hydrogen bond donors: 2	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.