MMsINC Database Search


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MMsINC code: MMs00405366

Type: Ionized
Formula: C₁₄H₁₃N₂O₂-

SMILES:

O=C([O-])c1cccc(NCc2cccnc2)c1C

InChI:

InChI=1/C14H14N2O2/c1-10-12(14(17)18)5-2-6-13(10)16-9-11-4-3-7-15-8-11/h2-8,16H,9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.138 kcal/mol

Physical Properties
Molecular Weight: 241.27 g/mol	logS: -2.08142	SlogP: 1.63202	Reactive groups: 0

Topological Properties
Globularity: 0.0686005	Sterimol/B1: 2.15381	Sterimol/B2: 3.37205	Sterimol/B3: 3.80484
Sterimol/B4: 6.61464	Sterimol/L: 14.6594

Surface and Volume Properties
Accessible surface: 464.894	Positive charged surface: 273.198	Negative charged surface: 191.696	Volume: 236
Hydrophobic surface: 354.85	Hydrophilic surface: 110.044

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

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Parent related molecule:

MMs00405365
ASINEX-ZINC04935116