MMsINC Database Search


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MMsINC code: MMs01227831

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O(C)c1cc(\C=N\NC(=O)c2cccnc2)c(O)cc1

InChI:

InChI=1/C14H13N3O3/c1-20-12-4-5-13(18)11(7-12)9-16-17-14(19)10-3-2-6-15-8-10/h2-9,18H,1H3,(H,17,19)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2522 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -1.96844	SlogP: 1.5597	Reactive groups: 0

Topological Properties
Globularity: 0.00322533	Sterimol/B1: 2.35432	Sterimol/B2: 2.39504	Sterimol/B3: 2.72955
Sterimol/B4: 5.11799	Sterimol/L: 18.0831

Surface and Volume Properties
Accessible surface: 511.564	Positive charged surface: 360.167	Negative charged surface: 151.396	Volume: 252.625
Hydrophobic surface: 380.754	Hydrophilic surface: 130.81

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.