MMsINC Database Search


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MMsINC code: MMs00589200

Type: Neutral
Formula: C₁₈H₁₃N₃O₃

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)c2occc2)c1C

InChI:

InChI=1/C18H13N3O3/c1-11-12(18-21-16-14(24-18)7-3-9-19-16)5-2-6-13(11)20-17(22)15-8-4-10-23-15/h2-10H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6495 kcal/mol

Physical Properties
Molecular Weight: 319.32 g/mol	logS: -7.03406	SlogP: 4.04352	Reactive groups: 0

Topological Properties
Globularity: 0.02083	Sterimol/B1: 2.81886	Sterimol/B2: 3.2224	Sterimol/B3: 3.61169
Sterimol/B4: 6.79667	Sterimol/L: 18.3513

Surface and Volume Properties
Accessible surface: 548.46	Positive charged surface: 312.607	Negative charged surface: 235.853	Volume: 292
Hydrophobic surface: 450.253	Hydrophilic surface: 98.207

Pharmacophoric Properties
Hydrogen bond donors: 1	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.