MMsINC Database Search


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MMsINC code: MMs00767718

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

OC(=O)c1ccc(cc1)\C=N\Nc1c2ncccc2ccc1

InChI:

InChI=1/C17H13N3O2/c21-17(22)14-8-6-12(7-9-14)11-19-20-15-5-1-3-13-4-2-10-18-16(13)15/h1-11,20H,(H,21,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1958 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -3.56485	SlogP: 3.379	Reactive groups: 0

Topological Properties
Globularity: 2.60191e-07	Sterimol/B1: 2.09708	Sterimol/B2: 2.10423	Sterimol/B3: 2.53343
Sterimol/B4: 6.93625	Sterimol/L: 17.8938

Surface and Volume Properties
Accessible surface: 533.296	Positive charged surface: 313.14	Negative charged surface: 214.62	Volume: 279.5
Hydrophobic surface: 384.77	Hydrophilic surface: 148.526

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00767719
CHEMBRIDGE-ZINC04302293