MMsINC Database Search


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MMsINC code: MMs00292705

Type: Neutral
Formula: C₁₁H₁₃N₃O₅

SMILES:

O1CCN(CC1)c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C

InChI:

InChI=1/C11H13N3O5/c1-8-6-9(13(15)16)7-10(14(17)18)11(8)12-2-4-19-5-3-12/h6-7H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.608 kcal/mol

Physical Properties
Molecular Weight: 267.241 g/mol	logS: -3.3447	SlogP: 1.64802	Reactive groups: 0

Topological Properties
Globularity: 0.140515	Sterimol/B1: 2.2388	Sterimol/B2: 3.50288	Sterimol/B3: 3.6895
Sterimol/B4: 7.7136	Sterimol/L: 12.6088

Surface and Volume Properties
Accessible surface: 428.079	Positive charged surface: 231.231	Negative charged surface: 196.848	Volume: 223.25
Hydrophobic surface: 259.38	Hydrophilic surface: 168.699

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.