MMsINC Database Search


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MMsINC code: MMs00542188

Type: Neutral
Formula: C₁₃H₁₉N₃O₄

SMILES:

O=[N+]([O-])c1c(C)c(cc([N+](=O)[O-])c1NC(CC)CC)C

InChI:

InChI=1/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.339 kcal/mol

Physical Properties
Molecular Weight: 281.312 g/mol	logS: -4.45415	SlogP: 3.72034	Reactive groups: 0

Topological Properties
Globularity: 0.160758	Sterimol/B1: 2.15413	Sterimol/B2: 3.44987	Sterimol/B3: 4.93214
Sterimol/B4: 6.60809	Sterimol/L: 11.9175

Surface and Volume Properties
Accessible surface: 462.591	Positive charged surface: 251.79	Negative charged surface: 210.801	Volume: 258.75
Hydrophobic surface: 312.121	Hydrophilic surface: 150.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.