MMsINC Database Search


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MMsINC code: MMs00612763

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)Cc1[nH]c2c(c1)cccc2

InChI:

InChI=1/C17H15N3O2/c21-15-7-5-12(6-8-15)11-18-20-17(22)10-14-9-13-3-1-2-4-16(13)19-14/h1-9,11,19,21H,10H2,(H,20,22)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1681 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.68049	SlogP: 2.56627	Reactive groups: 0

Topological Properties
Globularity: 0.0380309	Sterimol/B1: 2.91025	Sterimol/B2: 3.30021	Sterimol/B3: 4.54712
Sterimol/B4: 5.60887	Sterimol/L: 18.3676

Surface and Volume Properties
Accessible surface: 573.517	Positive charged surface: 341.116	Negative charged surface: 226.808	Volume: 285.875
Hydrophobic surface: 417.937	Hydrophilic surface: 155.58

Pharmacophoric Properties
Hydrogen bond donors: 3	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.