MMsINC Database Search


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MMsINC code: MMs00761943

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

o1nc2c(n1)c(N(C)C)cc(Nc1cc(ccc1C)C)c2[N+](=O)[O-]

InChI:

InChI=1/C16H17N5O3/c1-9-5-6-10(2)11(7-9)17-12-8-13(20(3)4)14-15(19-24-18-14)16(12)21(22)23/h5-8,17H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.237 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -4.81188	SlogP: 3.55744	Reactive groups: 0

Topological Properties
Globularity: 0.183959	Sterimol/B1: 2.20411	Sterimol/B2: 2.39094	Sterimol/B3: 5.4013
Sterimol/B4: 9.25965	Sterimol/L: 12.9178

Surface and Volume Properties
Accessible surface: 531.269	Positive charged surface: 307.931	Negative charged surface: 223.338	Volume: 295.375
Hydrophobic surface: 358.313	Hydrophilic surface: 172.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.