MMsINC Database Search


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MMsINC code: MMs02991704

Type: Neutral
Formula: C₁₀H₈N₂O₃

SMILES:

O=C1N(c2c(cc([N+](=O)[O-])cc2)C=C1)C

InChI:

InChI=1/C10H8N2O3/c1-11-9-4-3-8(12(14)15)6-7(9)2-5-10(11)13/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8982 kcal/mol

Physical Properties
Molecular Weight: 204.185 g/mol	logS: -2.89943	SlogP: 1.5844	Reactive groups: 0

Topological Properties
Globularity: 0.0114881	Sterimol/B1: 2.0989	Sterimol/B2: 2.23312	Sterimol/B3: 2.51305
Sterimol/B4: 6.30926	Sterimol/L: 11.8095

Surface and Volume Properties
Accessible surface: 369.563	Positive charged surface: 184.481	Negative charged surface: 185.082	Volume: 178
Hydrophobic surface: 243.97	Hydrophilic surface: 125.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.