MMsINC Database Search


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MMsINC code: MMs00865069

Type: Ionized
Formula: C₁₄H₁₄N₃O₃-

SMILES:

O=C1NC(=NC(=C1)CCC)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H15N3O3/c1-2-3-11-8-12(18)17-14(16-11)15-10-6-4-9(5-7-10)13(19)20/h4-8H,2-3H2,1H3,(H,19,20)(H2,15,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.57214 kcal/mol

Physical Properties
Molecular Weight: 272.284 g/mol	logS: -3.58468	SlogP: 0.6318	Reactive groups: 0

Topological Properties
Globularity: 0.0245491	Sterimol/B1: 2.14491	Sterimol/B2: 2.64715	Sterimol/B3: 3.27603
Sterimol/B4: 8.78158	Sterimol/L: 14.4974

Surface and Volume Properties
Accessible surface: 509.464	Positive charged surface: 284.006	Negative charged surface: 225.458	Volume: 255.5
Hydrophobic surface: 290.737	Hydrophilic surface: 218.727

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs00865068
CHEMDIV-ZINC01281431