MMsINC Database Search


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MMsINC code: MMs01207822

Type: Neutral
Formula: C₁₆H₂₀N₄O₄

SMILES:

o1nc(nc1CCN(C(=O)C)CCCC)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H20N4O4/c1-3-4-10-19(12(2)21)11-9-15-17-16(18-24-15)13-5-7-14(8-6-13)20(22)23/h5-8H,3-4,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9999 kcal/mol

Physical Properties
Molecular Weight: 332.36 g/mol	logS: -5.12713	SlogP: 2.83587	Reactive groups: 0

Topological Properties
Globularity: 0.0279857	Sterimol/B1: 2.20787	Sterimol/B2: 2.35926	Sterimol/B3: 3.86198
Sterimol/B4: 8.04817	Sterimol/L: 18.2602

Surface and Volume Properties
Accessible surface: 605.878	Positive charged surface: 339.149	Negative charged surface: 266.728	Volume: 311.25
Hydrophobic surface: 417.146	Hydrophilic surface: 188.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.