MMsINC Database Search


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

MMsINC code: MMs03317821

Type: Neutral
Formula: C₁₁H₁₃N₅O₃

SMILES:

OC1C(O)(C=CC1O)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H13N5O3/c12-9-7-10(14-4-13-9)16(5-15-7)3-11(19)2-1-6(17)8(11)18/h1-2,4-6,8,17-19H,3H2,(H2,12,13,14)/t6-,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6027 kcal/mol

Physical Properties
Molecular Weight: 263.257 g/mol	logS: -1.44513	SlogP: -1.3024	Reactive groups: 0

Topological Properties
Globularity: 0.0976644	Sterimol/B1: 2.50608	Sterimol/B2: 2.57341	Sterimol/B3: 3.92047
Sterimol/B4: 6.7725	Sterimol/L: 13.2661

Surface and Volume Properties
Accessible surface: 443.811	Positive charged surface: 332.705	Negative charged surface: 111.106	Volume: 227.5
Hydrophobic surface: 157.103	Hydrophilic surface: 286.708

Pharmacophoric Properties
Hydrogen bond donors: 4	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.