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MMsINC code: MMs01275632

Type: Neutral
Formula: C₁₃H₁₈N₄O₄

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C(NC(=O)N)CC(C)C

InChI:

InChI=1/C13H18N4O4/c1-8(2)6-11(16-13(14)19)12(18)15-9-4-3-5-10(7-9)17(20)21/h3-5,7-8,11H,6H2,1-2H3,(H,15,18)(H3,14,16,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5253 kcal/mol

Physical Properties
Molecular Weight: 294.311 g/mol	logS: -4.0564	SlogP: 1.6163	Reactive groups: 0

Topological Properties
Globularity: 0.0716857	Sterimol/B1: 2.26805	Sterimol/B2: 2.98792	Sterimol/B3: 4.77033
Sterimol/B4: 7.07264	Sterimol/L: 15.0811

Surface and Volume Properties
Accessible surface: 527.205	Positive charged surface: 304.044	Negative charged surface: 223.161	Volume: 268.125
Hydrophobic surface: 267.257	Hydrophilic surface: 259.948

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.