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MMsINC code: MMs02404315

Type: Ionized
Formula: C₁₂H₁₆N₄O₄

SMILES:

O1C(CO)C(O)C([O-])C1n1c2nc[n+](C)c(N)c2cc1

InChI:

InChI=1/C12H15N4O4/c1-15-5-14-11-6(10(15)13)2-3-16(11)12-9(19)8(18)7(4-17)20-12/h2-3,5,7-9,12-13,17-18H,4H2,1H3/q-1/p+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)=61.2347 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -1.24658	SlogP: -1.0526	Reactive groups: 0

Topological Properties
Globularity: 0.0631212	Sterimol/B1: 2.90294	Sterimol/B2: 3.28844	Sterimol/B3: 3.85892
Sterimol/B4: 5.40139	Sterimol/L: 14.0216

Surface and Volume Properties
Accessible surface: 474.92	Positive charged surface: 335.235	Negative charged surface: 134.077	Volume: 248.75
Hydrophobic surface: 221.401	Hydrophilic surface: 253.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 3
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:

MMs02404314
NCID-ZINC04775781