MMsINC Database Search


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MMsINC code: MMs03911427

Type: Ionized
Formula: C₁₄H₉N₄O₃-

SMILES:

O=C(NNc1ncccc1C#N)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H10N4O3/c15-8-9-4-3-7-16-12(9)17-18-13(19)10-5-1-2-6-11(10)14(20)21/h1-7H,(H,16,17)(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1424 kcal/mol

Physical Properties
Molecular Weight: 281.251 g/mol	logS: -2.68606	SlogP: 0.073684	Reactive groups: 0

Topological Properties
Globularity: 0.0302921	Sterimol/B1: 2.097	Sterimol/B2: 4.18929	Sterimol/B3: 4.21661
Sterimol/B4: 5.53199	Sterimol/L: 14.9146

Surface and Volume Properties
Accessible surface: 490.502	Positive charged surface: 252.309	Negative charged surface: 238.193	Volume: 246.625
Hydrophobic surface: 283.513	Hydrophilic surface: 206.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03911426
RSCI-ZINC00151310