MMsINC Database Search


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

MMsINC code: MMs03255042

Type: Neutral
Formula: C₁₄H₁₇N₅O₃

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])Cn1cncc1\C=N\N(C)C

InChI:

InChI=1/C14H17N5O3/c1-17(2)16-8-12-7-15-10-18(12)9-11-4-5-14(22-3)13(6-11)19(20)21/h4-8,10H,9H2,1-3H3/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0411 kcal/mol

Physical Properties
Molecular Weight: 303.322 g/mol	logS: -2.51829	SlogP: 2.0101	Reactive groups: 0

Topological Properties
Globularity: 0.0919946	Sterimol/B1: 2.68368	Sterimol/B2: 3.68682	Sterimol/B3: 4.3366
Sterimol/B4: 7.4725	Sterimol/L: 14.9501

Surface and Volume Properties
Accessible surface: 526.397	Positive charged surface: 395.979	Negative charged surface: 130.418	Volume: 284.5
Hydrophobic surface: 407.067	Hydrophilic surface: 119.33

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.