MMsINC Database Search


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MMsINC code: MMs00123268

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C1N(CCCC(=O)Nc2ncccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H15N3O3/c21-15(19-14-8-3-4-10-18-14)9-5-11-20-16(22)12-6-1-2-7-13(12)17(20)23/h1-4,6-8,10H,5,9,11H2,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1695 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.06797	SlogP: 2.0965	Reactive groups: 0

Topological Properties
Globularity: 0.0463338	Sterimol/B1: 3.37572	Sterimol/B2: 3.38868	Sterimol/B3: 4.61478
Sterimol/B4: 5.22034	Sterimol/L: 18.3843

Surface and Volume Properties
Accessible surface: 566.013	Positive charged surface: 345.694	Negative charged surface: 220.319	Volume: 290
Hydrophobic surface: 428.912	Hydrophilic surface: 137.101

Pharmacophoric Properties
Hydrogen bond donors: 1	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.