MMsINC Database Search


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MMsINC code: MMs03099233

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8949 kcal/mol

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

Topological Properties
Globularity: 0.167864	Sterimol/B1: 1.969	Sterimol/B2: 3.12693	Sterimol/B3: 3.95195
Sterimol/B4: 6.80421	Sterimol/L: 9.59433

Surface and Volume Properties
Accessible surface: 337.801	Positive charged surface: 206.239	Negative charged surface: 131.562	Volume: 155.375
Hydrophobic surface: 189.361	Hydrophilic surface: 148.44

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:

MMs03099232
PUBCHEM-ZINC04202962