MMsINC Database Search


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MMsINC code: MMs02203235

Type: Neutral
Formula: C₁₀H₁₃N₃O₅

SMILES:

Oc1cc(N(CC)CC)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C10H13N3O5/c1-3-11(4-2)7-6-10(14)9(13(17)18)5-8(7)12(15)16/h5-6,14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.381 kcal/mol

Physical Properties
Molecular Weight: 255.23 g/mol	logS: -3.18522	SlogP: 2.0548	Reactive groups: 0

Topological Properties
Globularity: 0.229581	Sterimol/B1: 2.26994	Sterimol/B2: 3.40055	Sterimol/B3: 5.67112
Sterimol/B4: 5.88847	Sterimol/L: 12.1156

Surface and Volume Properties
Accessible surface: 430.25	Positive charged surface: 221.378	Negative charged surface: 208.873	Volume: 217
Hydrophobic surface: 198.961	Hydrophilic surface: 231.289

Pharmacophoric Properties
Hydrogen bond donors: 1	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.