MMsINC Database Search


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MMsINC code: MMs00084333

Type: Ionized
Formula: C₁₁H₁₇N₄O₂+

SMILES:

O=C(NCC[NH+](C)C)c1ccc(nc1)\C=N\O

InChI:

InChI=1/C11H16N4O2/c1-15(2)6-5-12-11(16)9-3-4-10(8-14-17)13-7-9/h3-4,7-8,17H,5-6H2,1-2H3,(H,12,16)/p+1/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5669 kcal/mol

Physical Properties
Molecular Weight: 237.283 g/mol	logS: -0.12062	SlogP: -1.236	Reactive groups: 0

Topological Properties
Globularity: 0.0398795	Sterimol/B1: 3.10511	Sterimol/B2: 3.49498	Sterimol/B3: 3.5197
Sterimol/B4: 4.75034	Sterimol/L: 16.8402

Surface and Volume Properties
Accessible surface: 492.326	Positive charged surface: 381.649	Negative charged surface: 110.677	Volume: 237.625
Hydrophobic surface: 271.267	Hydrophilic surface: 221.059

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:

MMs00084332
ASINEX-ZINC00174346