MMsINC Database Search


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MMsINC code: MMs00101086

Type: Ionized
Formula: C₁₇H₁₄N₃O₃-

SMILES:

O=C(NC1=NN(CC1)c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H15N3O3/c21-16(13-8-4-5-9-14(13)17(22)23)18-15-10-11-20(19-15)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,23)(H,18,19,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3998 kcal/mol

Physical Properties
Molecular Weight: 308.317 g/mol	logS: -3.87043	SlogP: 1.0037	Reactive groups: 0

Topological Properties
Globularity: 0.01171	Sterimol/B1: 2.88442	Sterimol/B2: 2.96797	Sterimol/B3: 3.23338
Sterimol/B4: 5.89172	Sterimol/L: 17.0677

Surface and Volume Properties
Accessible surface: 537.704	Positive charged surface: 298.549	Negative charged surface: 239.154	Volume: 286.5
Hydrophobic surface: 414.004	Hydrophilic surface: 123.7

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00101085
ASINEX-ZINC00257802