MMsINC Database Search


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MMsINC code: MMs02218535

Type: Ionized
Formula: C₁₁H₁₃N₄O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(c2nc1)C

InChI:

InChI=1/C11H13N4O4/c1-5-7-10(13-3-12-5)15(4-14-7)11-9(18)8(17)6(2-16)19-11/h3-4,6,8-9,11,16-17H,2H2,1H3/q-1/t6-,8+,9+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7271 kcal/mol

Physical Properties
Molecular Weight: 265.249 g/mol	logS: -1.31545	SlogP: -0.72008	Reactive groups: 0

Topological Properties
Globularity: 0.103643	Sterimol/B1: 2.79772	Sterimol/B2: 3.53775	Sterimol/B3: 3.70984
Sterimol/B4: 5.21913	Sterimol/L: 14.0925

Surface and Volume Properties
Accessible surface: 455.512	Positive charged surface: 315.85	Negative charged surface: 139.662	Volume: 227.125
Hydrophobic surface: 262.881	Hydrophilic surface: 192.631

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:

MMs02218534
NCID-ZINC01320006