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NCID-ZINC05085635

MMsINC code: MMs02438975

Type: Ionized
Formula: C₁₅H₁₇N₆O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2\N=C/N(C)C)C#N

InChI:

InChI=1/C15H17N6O4/c1-20(2)7-19-13-10-8(3-16)4-21(14(10)18-6-17-13)15-12(24)11(23)9(5-22)25-15/h4,6-7,9,11-12,15,22-23H,5H2,1-2H3/q-1/b19-7-/t9-,11+,12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8013 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 345.339 g/mol	logS: -2.09416	SlogP: -0.330416	Reactive groups: 0

Topological Properties
Globularity: 0.144054	Sterimol/B1: 2.89598	Sterimol/B2: 5.05784	Sterimol/B3: 5.18346
Sterimol/B4: 5.48547	Sterimol/L: 14.5059

Surface and Volume Properties
Accessible surface: 552.942	Positive charged surface: 380.169	Negative charged surface: 169.507	Volume: 306.875
Hydrophobic surface: 274.741	Hydrophilic surface: 278.201

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02438974
NCID-ZINC05085635