MMsINC Database Search


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MMsINC code: MMs02545648

Type: Ionized
Formula: C₁₁H₆N₃O₂-

SMILES:

O=C([O-])c1ccccc1NC=C(C#N)C#N

InChI:

InChI=1/C11H7N3O2/c12-5-8(6-13)7-14-10-4-2-1-3-9(10)11(15)16/h1-4,7,14H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2209 kcal/mol

Physical Properties
Molecular Weight: 212.188 g/mol	logS: -2.44809	SlogP: 0.393068	Reactive groups: 0

Topological Properties
Globularity: 1.66035e-08	Sterimol/B1: 2.09708	Sterimol/B2: 2.09767	Sterimol/B3: 3.53986
Sterimol/B4: 5.81766	Sterimol/L: 12.8895

Surface and Volume Properties
Accessible surface: 413.779	Positive charged surface: 174.276	Negative charged surface: 239.503	Volume: 197.5
Hydrophobic surface: 186.72	Hydrophilic surface: 227.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02545647
OAKWOOD-ZINC02543612