MMsINC Database Search


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MMsINC code: MMs03187511

Type: Neutral
Formula: C₉H₈N₂O₃

SMILES:

O=C=Nc1c(C)c(ccc1[N+](=O)[O-])C

InChI:

InChI=1/C9H8N2O3/c1-6-3-4-8(11(13)14)9(7(6)2)10-5-12/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6958 kcal/mol

Physical Properties
Molecular Weight: 192.174 g/mol	logS: -2.73981	SlogP: 2.17894	Reactive groups: 1

Topological Properties
Globularity: 0.0654159	Sterimol/B1: 2.58447	Sterimol/B2: 3.03576	Sterimol/B3: 3.64635
Sterimol/B4: 5.32591	Sterimol/L: 10.2595

Surface and Volume Properties
Accessible surface: 366.024	Positive charged surface: 165.505	Negative charged surface: 200.519	Volume: 172.625
Hydrophobic surface: 215.541	Hydrophilic surface: 150.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.