MMsINC Database Search


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MMsINC code: MMs01421498

Type: Neutral
Formula: C₁₈H₁₄N₄O₃

SMILES:

O(CC(=O)N1CC(=O)Nc2c1cccc2)c1ncnc2c1cccc2

InChI:

InChI=1/C18H14N4O3/c23-16-9-22(15-8-4-3-7-14(15)21-16)17(24)10-25-18-12-5-1-2-6-13(12)19-11-20-18/h1-8,11H,9-10H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8103 kcal/mol

Physical Properties
Molecular Weight: 334.335 g/mol	logS: -4.73743	SlogP: 1.9939	Reactive groups: 0

Topological Properties
Globularity: 0.0165333	Sterimol/B1: 2.2905	Sterimol/B2: 2.79236	Sterimol/B3: 3.37203
Sterimol/B4: 7.4288	Sterimol/L: 16.7641

Surface and Volume Properties
Accessible surface: 564.288	Positive charged surface: 339.354	Negative charged surface: 219.399	Volume: 300.25
Hydrophobic surface: 388.984	Hydrophilic surface: 175.304

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.