MMsINC Database Search


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

MMsINC code: MMs02405583

Type: Ionized
Formula: C₁₂H₁₆N₅O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2nc(ncc2nc1)N(C)C

InChI:

InChI=1/C12H16N5O4/c1-16(2)12-13-3-6-10(15-12)17(5-14-6)11-9(20)8(19)7(4-18)21-11/h3,5,7-9,11,18-19H,4H2,1-2H3/q-1/t7-,8+,9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6783 kcal/mol

Physical Properties
Molecular Weight: 294.291 g/mol	logS: -1.53121	SlogP: -0.9625	Reactive groups: 0

Topological Properties
Globularity: 0.0877231	Sterimol/B1: 3.95299	Sterimol/B2: 3.9555	Sterimol/B3: 4.30327
Sterimol/B4: 5.25751	Sterimol/L: 14.7983

Surface and Volume Properties
Accessible surface: 499.533	Positive charged surface: 395.105	Negative charged surface: 104.428	Volume: 259.75
Hydrophobic surface: 333.715	Hydrophilic surface: 165.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

Parent related molecule:

MMs02405582
NCID-ZINC04783114