MMsINC Database Search


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

MMsINC code: MMs02330100

Type: Neutral
Formula: C₁₇H₂₀N₆O₄

SMILES:

OCCN(CCO)c1ncnc2n(cnc12)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H20N6O4/c1-12(13-2-4-14(5-3-13)23(26)27)22-11-20-15-16(18-10-19-17(15)22)21(6-8-24)7-9-25/h2-5,10-12,24-25H,6-9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.636 kcal/mol

Physical Properties
Molecular Weight: 372.385 g/mol	logS: -4.08488	SlogP: 1.2303	Reactive groups: 0

Topological Properties
Globularity: 0.111965	Sterimol/B1: 2.22923	Sterimol/B2: 2.77878	Sterimol/B3: 5.80087
Sterimol/B4: 7.72822	Sterimol/L: 16.9106

Surface and Volume Properties
Accessible surface: 605.464	Positive charged surface: 408.26	Negative charged surface: 197.204	Volume: 334.25
Hydrophobic surface: 345.491	Hydrophilic surface: 259.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.