MMsINC Database Search


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MMsINC code: MMs01922480

Type: Neutral
Formula: C₁₈H₂₄N₆O₃

SMILES:

O(CC)c1ccc(Nc2nc(nc(N)c2[N+](=O)[O-])NC2CCCCC2)cc1

InChI:

InChI=1/C18H24N6O3/c1-2-27-14-10-8-13(9-11-14)20-17-15(24(25)26)16(19)22-18(23-17)21-12-6-4-3-5-7-12/h8-12H,2-7H2,1H3,(H4,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7764 kcal/mol

Physical Properties
Molecular Weight: 372.429 g/mol	logS: -5.28862	SlogP: 3.8539	Reactive groups: 0

Topological Properties
Globularity: 0.040478	Sterimol/B1: 2.34922	Sterimol/B2: 3.38257	Sterimol/B3: 3.60345
Sterimol/B4: 9.90063	Sterimol/L: 17.9625

Surface and Volume Properties
Accessible surface: 653.564	Positive charged surface: 440.331	Negative charged surface: 213.233	Volume: 348.375
Hydrophobic surface: 438.252	Hydrophilic surface: 215.312

Pharmacophoric Properties
Hydrogen bond donors: 3	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.