MMsINC Database Search


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MMsINC code: MMs02912466

Type: Ionized
Formula: C₁₆H₁₀N₃O₃-

SMILES:

O=C([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)/p-1/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1834 kcal/mol

Physical Properties
Molecular Weight: 292.274 g/mol	logS: -3.21936	SlogP: 0.990784	Reactive groups: 0

Topological Properties
Globularity: 0.0545944	Sterimol/B1: 3.61089	Sterimol/B2: 3.72735	Sterimol/B3: 4.47858
Sterimol/B4: 5.58882	Sterimol/L: 16.5759

Surface and Volume Properties
Accessible surface: 513.094	Positive charged surface: 270.077	Negative charged surface: 243.017	Volume: 267.5
Hydrophobic surface: 333.086	Hydrophilic surface: 180.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02912465
PUBCHEM-ZINC02726815