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MMsINC code: MMs02428222

Type: Ionized
Formula: C₁₀H₁₀N₅O₃-

SMILES:

O=C1NC=Nc2n(cnc12)C1CC(NC1)C(=O)[O-]

InChI:

InChI=1/C10H11N5O3/c16-9-7-8(12-3-13-9)15(4-14-7)5-1-6(10(17)18)11-2-5/h3-6,11H,1-2H2,(H,17,18)(H,12,13,16)/p-1/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4275 kcal/mol

Physical Properties
Molecular Weight: 248.222 g/mol	logS: -1.42398	SlogP: -1.9653	Reactive groups: 0

Topological Properties
Globularity: 0.107604	Sterimol/B1: 2.54404	Sterimol/B2: 3.6089	Sterimol/B3: 3.69174
Sterimol/B4: 5.99631	Sterimol/L: 12.2415

Surface and Volume Properties
Accessible surface: 423.474	Positive charged surface: 261.987	Negative charged surface: 161.487	Volume: 208.375
Hydrophobic surface: 174.603	Hydrophilic surface: 248.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02428221
NCID-ZINC05012968