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MMsINC code: MMs02381484

Type: Ionized
Formula: C₁₂H₁₂N₅O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2N=Cn3c(ncc3)-c2nc1

InChI:

InChI=1/C12H12N5O4/c18-3-6-8(19)9(20)12(21-6)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-19H,3H2/q-1/t6-,8+,9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4155 kcal/mol

Physical Properties
Molecular Weight: 290.259 g/mol	logS: -1.53989	SlogP: -0.5867	Reactive groups: 0

Topological Properties
Globularity: 0.0703684	Sterimol/B1: 3.13747	Sterimol/B2: 3.29499	Sterimol/B3: 3.59194
Sterimol/B4: 5.10753	Sterimol/L: 14.589

Surface and Volume Properties
Accessible surface: 468.812	Positive charged surface: 303.53	Negative charged surface: 165.282	Volume: 242.375
Hydrophobic surface: 234.208	Hydrophilic surface: 234.604

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:

MMs02381483
NCID-ZINC03872481