MMsINC Database Search


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MMsINC code: MMs02423111

Type: Ionized
Formula: C₁₃H₁₇N₄O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(N(C)C)c2cc1

InChI:

InChI=1/C13H17N4O4/c1-16(2)11-7-3-4-17(12(7)15-6-14-11)13-10(20)9(19)8(5-18)21-13/h3-4,6,8-10,13,18-19H,5H2,1-2H3/q-1/t8-,9+,10+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6064 kcal/mol

Physical Properties
Molecular Weight: 293.303 g/mol	logS: -1.58349	SlogP: -0.3575	Reactive groups: 0

Topological Properties
Globularity: 0.0722505	Sterimol/B1: 3.54872	Sterimol/B2: 4.32884	Sterimol/B3: 4.33547
Sterimol/B4: 4.42792	Sterimol/L: 15.3278

Surface and Volume Properties
Accessible surface: 503.61	Positive charged surface: 375.424	Negative charged surface: 122.979	Volume: 264.125
Hydrophobic surface: 320.983	Hydrophilic surface: 182.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs02423110
NCID-ZINC04975046