MMsINC Database Search


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MMsINC code: MMs02758114

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O=C1N(Cc2c1cc(N)cc2)CCCC(O)=O

InChI:

InChI=1/C12H14N2O3/c13-9-4-3-8-7-14(5-1-2-11(15)16)12(17)10(8)6-9/h3-4,6H,1-2,5,7,13H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8814 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.34783	SlogP: 1.3558	Reactive groups: 0

Topological Properties
Globularity: 0.0605177	Sterimol/B1: 3.23468	Sterimol/B2: 3.25788	Sterimol/B3: 3.87779
Sterimol/B4: 4.6047	Sterimol/L: 15.5285

Surface and Volume Properties
Accessible surface: 459.38	Positive charged surface: 307.508	Negative charged surface: 151.872	Volume: 219.5
Hydrophobic surface: 253.881	Hydrophilic surface: 205.499

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02758115
PUBCHEM-ZINC01018002