MMsINC Database Search


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MMsINC code: MMs02244047

Type: Neutral
Formula: C₁₁H₉N₃O₃

SMILES:

O=C1N(O)c2cc(C)c(cc2[N+]([O-])=C1C#N)C

InChI:

InChI=1/C11H9N3O3/c1-6-3-8-9(4-7(6)2)14(17)11(15)10(5-12)13(8)16/h3-4,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9341 kcal/mol

Physical Properties
Molecular Weight: 231.211 g/mol	logS: -3.65334	SlogP: 1.14562	Reactive groups: 0

Topological Properties
Globularity: 0.0162401	Sterimol/B1: 2.10216	Sterimol/B2: 2.51216	Sterimol/B3: 3.27246
Sterimol/B4: 5.93534	Sterimol/L: 12.4663

Surface and Volume Properties
Accessible surface: 412.757	Positive charged surface: 199.03	Negative charged surface: 213.727	Volume: 201.625
Hydrophobic surface: 222.037	Hydrophilic surface: 190.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.