MMsINC Database Search


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MMsINC code: MMs02620990

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

OC=1N2CCc3c2c(ccc3)C(=O)C=1C(=O)Nc1ncccc1C

InChI:

InChI=1/C18H15N3O3/c1-10-4-3-8-19-16(10)20-17(23)13-15(22)12-6-2-5-11-7-9-21(14(11)12)18(13)24/h2-6,8,24H,7,9H2,1H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4381 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -3.40538	SlogP: 2.35709	Reactive groups: 1

Topological Properties
Globularity: 0.0884917	Sterimol/B1: 2.26675	Sterimol/B2: 3.6701	Sterimol/B3: 5.64904
Sterimol/B4: 6.18892	Sterimol/L: 16.2582

Surface and Volume Properties
Accessible surface: 545.665	Positive charged surface: 348.374	Negative charged surface: 197.291	Volume: 292.875
Hydrophobic surface: 428.827	Hydrophilic surface: 116.838

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.