MMsINC Database Search


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MMsINC code: MMs02456773

Type: Ionized
Formula: C₁₀H₁₁N₄O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1ncc2c1ncnc2

InChI:

InChI=1/C10H11N4O4/c15-3-6-7(16)8(17)10(18-6)14-9-5(2-13-14)1-11-4-12-9/h1-2,4,6-8,10,15-16H,3H2/q-1/t6-,7+,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3534 kcal/mol

Physical Properties
Molecular Weight: 251.222 g/mol	logS: -0.86508	SlogP: -1.0285	Reactive groups: 0

Topological Properties
Globularity: 0.127126	Sterimol/B1: 3.37725	Sterimol/B2: 3.48236	Sterimol/B3: 3.53434
Sterimol/B4: 5.09684	Sterimol/L: 12.7339

Surface and Volume Properties
Accessible surface: 429.63	Positive charged surface: 304.84	Negative charged surface: 119.87	Volume: 210.5
Hydrophobic surface: 244.913	Hydrophilic surface: 184.717

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

search links for this molecule:

Parent related molecule:

MMs02456772
NCID-ZINC05373591