MMsINC Database Search


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MMsINC code: MMs02344561

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O=[N+]([O-])\C=C\c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C11H10N2O2/c1-12-10(6-7-13(14)15)8-9-4-2-3-5-11(9)12/h2-8H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4315 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.72855	SlogP: 2.7849	Reactive groups: 1

Topological Properties
Globularity: 0.00831216	Sterimol/B1: 1.99764	Sterimol/B2: 2.15854	Sterimol/B3: 2.50348
Sterimol/B4: 6.77711	Sterimol/L: 13.3736

Surface and Volume Properties
Accessible surface: 401.9	Positive charged surface: 200.704	Negative charged surface: 195.787	Volume: 192.25
Hydrophobic surface: 312.513	Hydrophilic surface: 89.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.