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MMsINC code: MMs02420036

Type: Ionized
Formula: C₁₃H₂₀N₆O₃

SMILES:

O1C(CO)C([NH2+]C)C([O-])C1n1c2ncnc(N(C)C)c2nc1

InChI:

InChI=1/C13H19N6O3/c1-14-8-7(4-20)22-13(10(8)21)19-6-17-9-11(18(2)3)15-5-16-12(9)19/h5-8,10,13-14,20H,4H2,1-3H3/q-1/p+1/t7-,8-,10+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0291 kcal/mol

Physical Properties
Molecular Weight: 308.342 g/mol	logS: -1.18582	SlogP: -1.7616	Reactive groups: 0

Topological Properties
Globularity: 0.0997578	Sterimol/B1: 2.44916	Sterimol/B2: 3.47976	Sterimol/B3: 5.58316
Sterimol/B4: 6.30913	Sterimol/L: 15.6963

Surface and Volume Properties
Accessible surface: 535.53	Positive charged surface: 449.459	Negative charged surface: 86.071	Volume: 285.75
Hydrophobic surface: 334.051	Hydrophilic surface: 201.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 1
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:

MMs02420035
NCID-ZINC04963402