MMsINC Database Search


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MMsINC code: MMs00057309

Type: Ionized
Formula: C₁₀H₁₅N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(nc1)N1CCC[NH2+]CC1

InChI:

InChI=1/C10H14N4O2/c15-14(16)9-2-3-10(12-8-9)13-6-1-4-11-5-7-13/h2-3,8,11H,1,4-7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1448 kcal/mol

Physical Properties
Molecular Weight: 223.256 g/mol	logS: -1.2488	SlogP: -0.2367	Reactive groups: 0

Topological Properties
Globularity: 0.147167	Sterimol/B1: 2.67903	Sterimol/B2: 3.36874	Sterimol/B3: 3.76232
Sterimol/B4: 5.10289	Sterimol/L: 12.4364

Surface and Volume Properties
Accessible surface: 417.834	Positive charged surface: 302.487	Negative charged surface: 115.347	Volume: 209.25
Hydrophobic surface: 262.895	Hydrophilic surface: 154.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00057308
APOLLO-ZINC04276649