MMsINC Database Search


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MMsINC code: MMs02228170

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

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

InChI:

InChI=1/C11H10N2O3/c1-7-5-11(14)12(2)10-4-3-8(13(15)16)6-9(7)10/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0321 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -3.22983	SlogP: 1.9745	Reactive groups: 0

Topological Properties
Globularity: 0.0227181	Sterimol/B1: 2.30143	Sterimol/B2: 2.3766	Sterimol/B3: 2.37737
Sterimol/B4: 7.42161	Sterimol/L: 11.7039

Surface and Volume Properties
Accessible surface: 393.945	Positive charged surface: 201.574	Negative charged surface: 192.37	Volume: 195.375
Hydrophobic surface: 272.226	Hydrophilic surface: 121.719

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.