MMsINC Database Search


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MMsINC code: MMs03099231

Type: Ionized
Formula: C₈H₉N₂O₂-

SMILES:

O=C([O-])C(N)c1ccncc1C

InChI:

InChI=1/C8H10N2O2/c1-5-4-10-3-2-6(5)7(9)8(11)12/h2-4,7H,9H2,1H3,(H,11,12)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6741 kcal/mol

Physical Properties
Molecular Weight: 165.172 g/mol	logS: -0.20842	SlogP: -0.76478	Reactive groups: 0

Topological Properties
Globularity: 0.171595	Sterimol/B1: 1.969	Sterimol/B2: 3.39844	Sterimol/B3: 3.75268
Sterimol/B4: 6.79876	Sterimol/L: 10.2205

Surface and Volume Properties
Accessible surface: 338.197	Positive charged surface: 207.177	Negative charged surface: 131.02	Volume: 156.25
Hydrophobic surface: 190.863	Hydrophilic surface: 147.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03099230
PUBCHEM-ZINC04202961