MMsINC Database Search


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

MMsINC code: MMs02504856

Type: Neutral
Formula: C₁₀H₁₄N₆O₃

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=NC1=O)N

InChI:

InChI=1/C10H14N6O3/c1-5-3-16(10(18)13-9(5)11)8-2-6(14-15-12)7(4-17)19-8/h3,6-8,17H,2,4H2,1H3,(H2,11,13,18)/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0417 kcal/mol

Physical Properties
Molecular Weight: 266.261 g/mol	logS: -0.86233	SlogP: 0.4692	Reactive groups: 1

Topological Properties
Globularity: 0.118377	Sterimol/B1: 2.91372	Sterimol/B2: 4.15234	Sterimol/B3: 4.33743
Sterimol/B4: 6.33842	Sterimol/L: 12.5723

Surface and Volume Properties
Accessible surface: 473.144	Positive charged surface: 289.463	Negative charged surface: 183.682	Volume: 226.875
Hydrophobic surface: 212.798	Hydrophilic surface: 260.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.