MMsINC Database Search


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MMsINC code: MMs02277896

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

Oc1ccccc1C(=O)NNC(C#N)c1ccc(O)cc1

InChI:

InChI=1/C15H13N3O3/c16-9-13(10-5-7-11(19)8-6-10)17-18-15(21)12-3-1-2-4-14(12)20/h1-8,13,17,19-20H,(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.484 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -2.64967	SlogP: 1.69258	Reactive groups: 0

Topological Properties
Globularity: 0.0501245	Sterimol/B1: 2.54311	Sterimol/B2: 2.82761	Sterimol/B3: 5.40633
Sterimol/B4: 5.83479	Sterimol/L: 16.7777

Surface and Volume Properties
Accessible surface: 529.449	Positive charged surface: 279.4	Negative charged surface: 250.049	Volume: 262.375
Hydrophobic surface: 317.731	Hydrophilic surface: 211.718

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.