MMsINC Database Search


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

MMsINC code: MMs01701006

Type: Neutral
Formula: C₁₀H₁₃N₃O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(NC(C)C)cc1

InChI:

InChI=1/C10H13N3O3/c1-6(2)12-8-4-3-7(10(11)14)5-9(8)13(15)16/h3-6,12H,1-2H3,(H2,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3844 kcal/mol

Physical Properties
Molecular Weight: 223.232 g/mol	logS: -2.87811	SlogP: 1.514	Reactive groups: 0

Topological Properties
Globularity: 0.064914	Sterimol/B1: 2.07607	Sterimol/B2: 2.40763	Sterimol/B3: 4.56049
Sterimol/B4: 6.73591	Sterimol/L: 12.7421

Surface and Volume Properties
Accessible surface: 424.97	Positive charged surface: 230.674	Negative charged surface: 194.295	Volume: 203.5
Hydrophobic surface: 201.245	Hydrophilic surface: 223.725

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