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NCID-ZINC05545250

MMsINC code: MMs02473614

Type: Ionized
Formula: C₁₃H₁₇N₆O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)\N=C\N(C)C

InChI:

InChI=1/C13H17N6O5/c1-18(2)4-15-13-16-10-7(11(23)17-13)14-5-19(10)12-9(22)8(21)6(3-20)24-12/h4-6,8-9,12,20-21H,3H2,1-2H3,(H,16,17,23)/q-1/b15-4+/t6-,8+,9+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9974 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.316 g/mol	logS: -0.90356	SlogP: -1.6509	Reactive groups: 0

Topological Properties
Globularity: 0.0830905	Sterimol/B1: 3.49057	Sterimol/B2: 3.9451	Sterimol/B3: 5.09416
Sterimol/B4: 7.67186	Sterimol/L: 14.6456

Surface and Volume Properties
Accessible surface: 566.92	Positive charged surface: 415.199	Negative charged surface: 151.721	Volume: 287.5
Hydrophobic surface: 320.487	Hydrophilic surface: 246.433

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02473613
NCID-ZINC05545250