MMsINC Database Search


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

MMsINC code: MMs02415876

Type: Neutral
Formula: C₁₁H₁₅N₅O₆

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1OC)N

InChI:

InChI=1/C11H15N5O6/c1-21-11-13-4-7(14-10(12)15-8(4)20)16(11)9-6(19)5(18)3(2-17)22-9/h3,5-6,9,17-19H,2H2,1H3,(H3,12,14,15,20)/t3-,5+,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2603 kcal/mol

Physical Properties
Molecular Weight: 313.27 g/mol	logS: -1.31778	SlogP: -2.7117	Reactive groups: 0

Topological Properties
Globularity: 0.155872	Sterimol/B1: 2.0438	Sterimol/B2: 3.53431	Sterimol/B3: 3.76139
Sterimol/B4: 8.8791	Sterimol/L: 12.412

Surface and Volume Properties
Accessible surface: 500.593	Positive charged surface: 376.686	Negative charged surface: 123.907	Volume: 252.5
Hydrophobic surface: 186.574	Hydrophilic surface: 314.019

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.