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MMsINC code: MMs00743418

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C(NNC(=C)c1ccc([N+](=O)[O-])cc1)c1[nH]nc2c1CCCC2

InChI:

InChI=1/C16H17N5O3/c1-10(11-6-8-12(9-7-11)21(23)24)17-20-16(22)15-13-4-2-3-5-14(13)18-19-15/h6-9,17H,1-5H2,(H,18,19)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5851 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -4.02598	SlogP: 2.10194	Reactive groups: 1

Topological Properties
Globularity: 0.00832663	Sterimol/B1: 2.10273	Sterimol/B2: 2.91923	Sterimol/B3: 2.99388
Sterimol/B4: 6.78076	Sterimol/L: 19.26

Surface and Volume Properties
Accessible surface: 569.155	Positive charged surface: 308.536	Negative charged surface: 260.619	Volume: 294.375
Hydrophobic surface: 344.261	Hydrophilic surface: 224.894

Pharmacophoric Properties
Hydrogen bond donors: 4	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.