MMsINC Database Search


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MMsINC code: MMs03483649

Type: Ionized
Formula: C₁₉H₁₂N₃O₂-

SMILES:

O=C([O-])c1c(cc(nc1NC#N)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H13N3O2/c20-12-21-18-17(19(23)24)15(13-7-3-1-4-8-13)11-16(22-18)14-9-5-2-6-10-14/h1-11H,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6984 kcal/mol

Physical Properties
Molecular Weight: 314.324 g/mol	logS: -5.7192	SlogP: 2.67208	Reactive groups: 0

Topological Properties
Globularity: 0.0711533	Sterimol/B1: 3.16354	Sterimol/B2: 3.53579	Sterimol/B3: 3.85522
Sterimol/B4: 8.57003	Sterimol/L: 14.6733

Surface and Volume Properties
Accessible surface: 552.104	Positive charged surface: 271.051	Negative charged surface: 275.102	Volume: 299.75
Hydrophobic surface: 379.262	Hydrophilic surface: 172.842

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:

MMs03483648
PUBCHEM-ZINC05999721