MMsINC Database Search


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MMsINC code: MMs03156174

Type: Neutral
Formula: C₁₇H₁₉N₅O₄

SMILES:

O=C1N(C(=O)CCC1)c1cc([N+](=O)[O-])c(Nc2c(n(nc2C)C)C)cc1

InChI:

InChI=1/C17H19N5O4/c1-10-17(11(2)20(3)19-10)18-13-8-7-12(9-14(13)22(25)26)21-15(23)5-4-6-16(21)24/h7-9,18H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.729 kcal/mol

Physical Properties
Molecular Weight: 357.37 g/mol	logS: -3.35012	SlogP: 3.09144	Reactive groups: 0

Topological Properties
Globularity: 0.0666682	Sterimol/B1: 2.56635	Sterimol/B2: 4.25432	Sterimol/B3: 4.33369
Sterimol/B4: 5.99373	Sterimol/L: 16.9739

Surface and Volume Properties
Accessible surface: 568.539	Positive charged surface: 362.53	Negative charged surface: 206.009	Volume: 321
Hydrophobic surface: 412.381	Hydrophilic surface: 156.158

Pharmacophoric Properties
Hydrogen bond donors: 1	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.