MMsINC Database Search


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MMsINC code: MMs00017799

Type: Neutral
Formula: C₆H₆N₂O₃

SMILES:

Oc1cccc([N+](=O)[O-])c1N

InChI:

InChI=1/C6H6N2O3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3821 kcal/mol

Physical Properties
Molecular Weight: 154.125 g/mol	logS: -1.53404	SlogP: 0.8826	Reactive groups: 0

Topological Properties
Globularity: 0.0278029	Sterimol/B1: 2.35673	Sterimol/B2: 2.44105	Sterimol/B3: 2.58115
Sterimol/B4: 5.81005	Sterimol/L: 9.23909

Surface and Volume Properties
Accessible surface: 306.836	Positive charged surface: 154.797	Negative charged surface: 152.039	Volume: 127.375
Hydrophobic surface: 137.909	Hydrophilic surface: 168.927

Pharmacophoric Properties
Hydrogen bond donors: 2	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.