MMsINC Database Search


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MMsINC code: MMs02692794

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

Oc1cc(O)ccc1/C(=N/NC(=O)c1ccncc1)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1985 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -1.86227	SlogP: 1.6468	Reactive groups: 0

Topological Properties
Globularity: 0.0879893	Sterimol/B1: 2.32045	Sterimol/B2: 2.95442	Sterimol/B3: 4.39756
Sterimol/B4: 8.23252	Sterimol/L: 13.122

Surface and Volume Properties
Accessible surface: 499.472	Positive charged surface: 321.173	Negative charged surface: 178.299	Volume: 251.125
Hydrophobic surface: 332.855	Hydrophilic surface: 166.617

Pharmacophoric Properties
Hydrogen bond donors: 3	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.