MMsINC Database Search


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MMsINC code: MMs01880806

Type: Ionized
Formula: C₁₄H₉N₄O₄-

SMILES:

OC=1NC(=O)C(C#N)=C(C)C=1N=Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H10N4O4/c1-7-9(6-15)12(19)16-13(20)11(7)18-17-10-5-3-2-4-8(10)14(21)22/h2-5H,1H3,(H,21,22)(H2,16,19,20)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3485 kcal/mol

Physical Properties
Molecular Weight: 297.25 g/mol	logS: -3.21622	SlogP: 0.830784	Reactive groups: 0

Topological Properties
Globularity: 0.0531816	Sterimol/B1: 2.23566	Sterimol/B2: 2.76265	Sterimol/B3: 3.77832
Sterimol/B4: 6.55415	Sterimol/L: 14.659

Surface and Volume Properties
Accessible surface: 487.556	Positive charged surface: 231.687	Negative charged surface: 255.869	Volume: 253.625
Hydrophobic surface: 259.376	Hydrophilic surface: 228.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs01880805
IBS-ZINC04095003