MMsINC Database Search


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MMsINC code: MMs02381485

Type: Neutral
Formula: C₁₂H₁₃N₅O₄

SMILES:

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

InChI:

InChI=1/C12H13N5O4/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/h1-2,4-6,8-9,12,18-20H,3H2/t6-,8+,9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.486 kcal/mol

Physical Properties
Molecular Weight: 291.267 g/mol	logS: -1.46837	SlogP: -1.0249	Reactive groups: 0

Topological Properties
Globularity: 0.0552408	Sterimol/B1: 2.6745	Sterimol/B2: 2.80482	Sterimol/B3: 4.06476
Sterimol/B4: 5.12526	Sterimol/L: 14.643

Surface and Volume Properties
Accessible surface: 479.153	Positive charged surface: 352.556	Negative charged surface: 126.597	Volume: 243.375
Hydrophobic surface: 230.523	Hydrophilic surface: 248.63

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.