MMsINC Database Search


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MMsINC code: MMs01116002

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

o1c(ccc1\C=N/NC(=O)c1cccnc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3114 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.42676	SlogP: 3.1055	Reactive groups: 0

Topological Properties
Globularity: 0.0106015	Sterimol/B1: 2.20478	Sterimol/B2: 2.54534	Sterimol/B3: 2.82206
Sterimol/B4: 9.61095	Sterimol/L: 13.7168

Surface and Volume Properties
Accessible surface: 503.3	Positive charged surface: 296.944	Negative charged surface: 206.356	Volume: 277
Hydrophobic surface: 409.342	Hydrophilic surface: 93.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.