MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01885800

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C(N\N=C(/C)\c1cc([N+](=O)[O-])ccc1)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C16H17N5O3/c1-10(11-5-4-6-12(9-11)21(23)24)17-20-16(22)15-13-7-2-3-8-14(13)18-19-15/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H,20,22)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.477 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -4.31231	SlogP: 2.35064	Reactive groups: 0

Topological Properties
Globularity: 0.0356311	Sterimol/B1: 2.37756	Sterimol/B2: 3.30082	Sterimol/B3: 3.51453
Sterimol/B4: 7.60635	Sterimol/L: 16.873

Surface and Volume Properties
Accessible surface: 564.194	Positive charged surface: 339.555	Negative charged surface: 224.639	Volume: 295.625
Hydrophobic surface: 365.82	Hydrophilic surface: 198.374

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.