MMsINC Database Search


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MMsINC code: MMs02114243

Type: Ionized
Formula: C₁₄H₁₉N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH+](CC2)C(C#N)(C)C)cc1

InChI:

InChI=1/C14H18N4O2/c1-14(2,11-15)17-9-7-16(8-10-17)12-3-5-13(6-4-12)18(19)20/h3-6H,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.987 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -3.15665	SlogP: 0.601884	Reactive groups: 0

Topological Properties
Globularity: 0.0818518	Sterimol/B1: 2.9755	Sterimol/B2: 3.04964	Sterimol/B3: 4.58407
Sterimol/B4: 5.19268	Sterimol/L: 15.7546

Surface and Volume Properties
Accessible surface: 502.855	Positive charged surface: 289.527	Negative charged surface: 213.327	Volume: 270.75
Hydrophobic surface: 306.504	Hydrophilic surface: 196.351

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:

MMs02114242
KEYORGANICS-ZINC03884003