MMsINC Database Search


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MMsINC code: MMs00272651

Type: Ionized
Formula: C₁₄H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc2c(cc1NCCC#N)cccc2

InChI:

InChI=1/C14H12N2O2/c15-6-3-7-16-13-9-11-5-2-1-4-10(11)8-12(13)14(17)18/h1-2,4-5,8-9,16H,3,7H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6205 kcal/mol

Physical Properties
Molecular Weight: 239.254 g/mol	logS: -3.54836	SlogP: 1.52888	Reactive groups: 0

Topological Properties
Globularity: 0.0106791	Sterimol/B1: 2.36983	Sterimol/B2: 2.37093	Sterimol/B3: 3.75461
Sterimol/B4: 6.49916	Sterimol/L: 14.7779

Surface and Volume Properties
Accessible surface: 464.068	Positive charged surface: 238.238	Negative charged surface: 215.009	Volume: 229.75
Hydrophobic surface: 294.331	Hydrophilic surface: 169.737

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

search links for this molecule:

Parent related molecule:

MMs00272650
ASINEX-ZINC02478915