MMsINC Database Search


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MMsINC code: MMs01498479

Type: Neutral
Formula: C₁₃H₁₆N₄O₄

SMILES:

O=C1NCCN(C1)C(C(=O)Nc1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C13H16N4O4/c1-9(16-6-5-14-12(18)8-16)13(19)15-10-3-2-4-11(7-10)17(20)21/h2-4,7,9H,5-6,8H2,1H3,(H,14,18)(H,15,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.079 kcal/mol

Physical Properties
Molecular Weight: 292.295 g/mol	logS: -2.92371	SlogP: 0.3536	Reactive groups: 0

Topological Properties
Globularity: 0.0681304	Sterimol/B1: 2.15808	Sterimol/B2: 3.54605	Sterimol/B3: 3.7078
Sterimol/B4: 6.50608	Sterimol/L: 15.966

Surface and Volume Properties
Accessible surface: 502.642	Positive charged surface: 291.81	Negative charged surface: 210.832	Volume: 255.875
Hydrophobic surface: 291.033	Hydrophilic surface: 211.609

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.