MMsINC Database Search


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MMsINC code: MMs02425784

Type: Ionized
Formula: C₁₀H₁₃N₆O₅-

SMILES:

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

InChI:

InChI=1/C10H13N6O5/c11-10-14-7-4(8(20)16(10)12)13-2-15(7)9-6(19)5(18)3(1-17)21-9/h2-3,5-6,9,17-18H,1,12H2,(H2,11,14)/q-1/t3-,5+,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0232 kcal/mol

Physical Properties
Molecular Weight: 297.251 g/mol	logS: -0.71711	SlogP: -2.696	Reactive groups: 0

Topological Properties
Globularity: 0.0907718	Sterimol/B1: 2.34283	Sterimol/B2: 3.52976	Sterimol/B3: 4.4079
Sterimol/B4: 6.23079	Sterimol/L: 14.3272

Surface and Volume Properties
Accessible surface: 476.972	Positive charged surface: 308.942	Negative charged surface: 168.03	Volume: 238.25
Hydrophobic surface: 159.058	Hydrophilic surface: 317.914

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02425783
NCID-ZINC04994737