MMsINC Database Search


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MMsINC code: MMs02087666

Type: Neutral
Formula: C₁₃H₁₈N₄O₅

SMILES:

OC(=O)C(NCCN)CC(=O)Nc1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C13H18N4O5/c1-8-2-3-9(11(6-8)17(21)22)16-12(18)7-10(13(19)20)15-5-4-14/h2-3,6,10,15H,4-5,7,14H2,1H3,(H,16,18)(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9876 kcal/mol

Physical Properties
Molecular Weight: 310.31 g/mol	logS: -2.18718	SlogP: 0.23332	Reactive groups: 0

Topological Properties
Globularity: 0.0781821	Sterimol/B1: 2.77215	Sterimol/B2: 3.46699	Sterimol/B3: 4.57377
Sterimol/B4: 6.69444	Sterimol/L: 14.5799

Surface and Volume Properties
Accessible surface: 557.89	Positive charged surface: 344.48	Negative charged surface: 213.41	Volume: 275.125
Hydrophobic surface: 298.221	Hydrophilic surface: 259.669

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.