MMsINC Database Search


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MMsINC code: MMs02394108

Type: Neutral
Formula: C₁₀H₁₁N₃O₅

SMILES:

O1CCN(\N=C(/CC)\c2oc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C10H11N3O5/c1-2-7(11-12-5-6-17-10(12)14)8-3-4-9(18-8)13(15)16/h3-4H,2,5-6H2,1H3/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.542 kcal/mol

Physical Properties
Molecular Weight: 253.214 g/mol	logS: -3.25091	SlogP: 1.7541	Reactive groups: 0

Topological Properties
Globularity: 0.136897	Sterimol/B1: 2.15601	Sterimol/B2: 3.42973	Sterimol/B3: 3.4991
Sterimol/B4: 8.76936	Sterimol/L: 11.8814

Surface and Volume Properties
Accessible surface: 437.702	Positive charged surface: 241.249	Negative charged surface: 196.452	Volume: 211.75
Hydrophobic surface: 242.726	Hydrophilic surface: 194.976

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.