MMsINC Database Search


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MMsINC code: MMs01227421

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

Oc1ccc(cc1)\C=N\N1C(=Nc2c(cccc2)C1=O)C

InChI:

InChI=1/C16H13N3O2/c1-11-18-15-5-3-2-4-14(15)16(21)19(11)17-10-12-6-8-13(20)9-7-12/h2-10,20H,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2226 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.73801	SlogP: 2.932	Reactive groups: 0

Topological Properties
Globularity: 0.0425613	Sterimol/B1: 2.30733	Sterimol/B2: 3.07593	Sterimol/B3: 3.75831
Sterimol/B4: 7.04127	Sterimol/L: 16.9197

Surface and Volume Properties
Accessible surface: 515.742	Positive charged surface: 298.117	Negative charged surface: 217.625	Volume: 265.25
Hydrophobic surface: 403.347	Hydrophilic surface: 112.395

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.