MMsINC Database Search


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MMsINC code: MMs00355072

Type: Ionized
Formula: C₁₁H₁₇N₄O₂+

SMILES:

O=C(NCCC[NH2+]C)\C(=N\O)\c1ncccc1

InChI:

InChI=1/C11H16N4O2/c1-12-6-4-8-14-11(16)10(15-17)9-5-2-3-7-13-9/h2-3,5,7,12,17H,4,6,8H2,1H3,(H,14,16)/p+1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6895 kcal/mol

Physical Properties
Molecular Weight: 237.283 g/mol	logS: -0.51668	SlogP: -1.0406	Reactive groups: 0

Topological Properties
Globularity: 0.0331862	Sterimol/B1: 3.14473	Sterimol/B2: 3.15242	Sterimol/B3: 3.92943
Sterimol/B4: 6.50845	Sterimol/L: 15.2744

Surface and Volume Properties
Accessible surface: 498.859	Positive charged surface: 380.557	Negative charged surface: 118.302	Volume: 234
Hydrophobic surface: 312.218	Hydrophilic surface: 186.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00355071
ASINEX-ZINC04599833