MMsINC Database Search


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MMsINC code: MMs02549112

Type: Ionized
Formula: C₁₄H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc2nc([nH]c2cc1)C1CCCCC1

InChI:

InChI=1/C14H16N2O2/c17-14(18)10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3823 kcal/mol

Physical Properties
Molecular Weight: 243.286 g/mol	logS: -3.87388	SlogP: 1.9741	Reactive groups: 0

Topological Properties
Globularity: 0.0768219	Sterimol/B1: 3.08232	Sterimol/B2: 3.64331	Sterimol/B3: 3.64576
Sterimol/B4: 4.98448	Sterimol/L: 15.5493

Surface and Volume Properties
Accessible surface: 462.22	Positive charged surface: 281.818	Negative charged surface: 180.403	Volume: 236.5
Hydrophobic surface: 333.722	Hydrophilic surface: 128.498

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02549111
OAKWOOD-ZINC04243807