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MMsINC code: MMs03906457

Type: Ionized
Formula: C₁₃H₁₈N₆O₄

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(NC=[N+](C)C)c2nc1

InChI:

InChI=1/C13H17N6O4/c1-18(2)5-17-11-8-12(15-4-14-11)19(6-16-8)13-10(22)9(21)7(3-20)23-13/h4-7,9-10,13,20-21H,3H2,1-2H3/q-1/p+1/t7-,9+,10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7047 kcal/mol

Physical Properties
Molecular Weight: 322.325 g/mol	logS: -1.37608	SlogP: -1.3162	Reactive groups: 0

Topological Properties
Globularity: 0.0520463	Sterimol/B1: 1.969	Sterimol/B2: 3.75577	Sterimol/B3: 4.02892
Sterimol/B4: 7.37065	Sterimol/L: 16.6328

Surface and Volume Properties
Accessible surface: 548.599	Positive charged surface: 435.962	Negative charged surface: 112.637	Volume: 284.75
Hydrophobic surface: 278.439	Hydrophilic surface: 270.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 2
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:

MMs03906456
PUBCHEM-ZINC06933097