MMsINC Database Search


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MMsINC code: MMs03348304

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncccc1)CC

InChI:

InChI=1/C17H15N3O3/c1-2-20-12-8-4-3-7-11(12)15(21)14(17(20)23)16(22)19-13-9-5-6-10-18-13/h3-10,23H,2H2,1H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3819 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.38825	SlogP: 2.5125	Reactive groups: 1

Topological Properties
Globularity: 0.0488908	Sterimol/B1: 2.44887	Sterimol/B2: 2.77614	Sterimol/B3: 3.78118
Sterimol/B4: 7.95646	Sterimol/L: 16.4019

Surface and Volume Properties
Accessible surface: 532.553	Positive charged surface: 323.488	Negative charged surface: 209.065	Volume: 285
Hydrophobic surface: 378.024	Hydrophilic surface: 154.529

Pharmacophoric Properties
Hydrogen bond donors: 3	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.