MMsINC Database Search


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MMsINC code: MMs01913436

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

O=C(NC)\C(=N\O)\c1ccccc1

InChI:

InChI=1/C9H10N2O2/c1-10-9(12)8(11-13)7-5-3-2-4-6-7/h2-6,13H,1H3,(H,10,12)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3463 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -1.67758	SlogP: 0.6109	Reactive groups: 0

Topological Properties
Globularity: 0.0445711	Sterimol/B1: 2.52016	Sterimol/B2: 3.04532	Sterimol/B3: 3.61265
Sterimol/B4: 6.18923	Sterimol/L: 11.6533

Surface and Volume Properties
Accessible surface: 387.841	Positive charged surface: 241.713	Negative charged surface: 146.128	Volume: 171.125
Hydrophobic surface: 266.259	Hydrophilic surface: 121.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.