MMsINC Database Search


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MMsINC code: MMs00796015

Type: Ionized
Formula: C₁₄H₁₉N₄O₄+

SMILES:

O=C(N)C1CC[NH+](CC1)CC(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H18N4O4/c15-14(20)10-5-7-17(8-6-10)9-13(19)16-11-3-1-2-4-12(11)18(21)22/h1-4,10H,5-9H2,(H2,15,20)(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7274 kcal/mol

Physical Properties
Molecular Weight: 307.33 g/mol	logS: -2.83812	SlogP: -0.6865	Reactive groups: 0

Topological Properties
Globularity: 0.0942221	Sterimol/B1: 2.3157	Sterimol/B2: 2.54361	Sterimol/B3: 5.22593
Sterimol/B4: 5.61081	Sterimol/L: 16.098

Surface and Volume Properties
Accessible surface: 534.327	Positive charged surface: 330.151	Negative charged surface: 204.175	Volume: 281.125
Hydrophobic surface: 310.666	Hydrophilic surface: 223.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00796014
CHEMBRIDGE-ZINC04833993