MMsINC Database Search


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MMsINC code: MMs00121041

Type: Neutral
Formula: C₁₇H₁₁N₃O₂

SMILES:

o1cccc1C1=Nc2c(cccc2)C(=O)N1c1cccnc1

InChI:

InChI=1/C17H11N3O2/c21-17-13-6-1-2-7-14(13)19-16(15-8-4-10-22-15)20(17)12-5-3-9-18-11-12/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3503 kcal/mol

Physical Properties
Molecular Weight: 289.294 g/mol	logS: -4.17065	SlogP: 3.4133	Reactive groups: 0

Topological Properties
Globularity: 0.0588603	Sterimol/B1: 3.46297	Sterimol/B2: 3.48116	Sterimol/B3: 3.77458
Sterimol/B4: 6.73268	Sterimol/L: 13.5656

Surface and Volume Properties
Accessible surface: 498.193	Positive charged surface: 291.623	Negative charged surface: 206.571	Volume: 265.5
Hydrophobic surface: 440.353	Hydrophilic surface: 57.84

Pharmacophoric Properties
Hydrogen bond donors: 0	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.