MMsINC Database Search


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MMsINC code: MMs02912465

Type: Neutral
Formula: C₁₆H₁₁N₃O₃

SMILES:

OC(=O)c1ccccc1NC(=O)\C(=C/c1cccnc1)\C#N

InChI:

InChI=1/C16H11N3O3/c17-9-12(8-11-4-3-7-18-10-11)15(20)19-14-6-2-1-5-13(14)16(21)22/h1-8,10H,(H,19,20)(H,21,22)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5473 kcal/mol

Physical Properties
Molecular Weight: 293.282 g/mol	logS: -2.95891	SlogP: 2.32548	Reactive groups: 0

Topological Properties
Globularity: 0.0276551	Sterimol/B1: 2.71052	Sterimol/B2: 3.38403	Sterimol/B3: 3.38916
Sterimol/B4: 6.28982	Sterimol/L: 16.3737

Surface and Volume Properties
Accessible surface: 511.259	Positive charged surface: 300.772	Negative charged surface: 210.486	Volume: 266.625
Hydrophobic surface: 333.261	Hydrophilic surface: 177.998

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

MMs02912466
PUBCHEM-ZINC02726815