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MMsINC code: MMs02423585

Type: Ionized
Formula: C₁₂H₁₅N₄O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2nc(C)c(nc2nc1)C

InChI:

InChI=1/C12H15N4O4/c1-5-6(2)15-11-10(14-5)13-4-16(11)12-9(19)8(18)7(3-17)20-12/h4,7-9,12,17-18H,3H2,1-2H3/q-1/t7-,8+,9+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2032 kcal/mol

Physical Properties
Molecular Weight: 279.276 g/mol	logS: -1.91932	SlogP: -0.41166	Reactive groups: 0

Topological Properties
Globularity: 0.0955731	Sterimol/B1: 3.22395	Sterimol/B2: 4.15953	Sterimol/B3: 4.4023
Sterimol/B4: 5.10552	Sterimol/L: 14.0804

Surface and Volume Properties
Accessible surface: 474.19	Positive charged surface: 312.233	Negative charged surface: 161.957	Volume: 244
Hydrophobic surface: 312.153	Hydrophilic surface: 162.037

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

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Parent related molecule:

MMs02423584
NCID-ZINC04983149