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MMsINC code: MMs03911426

Type: Neutral
Formula: C₁₄H₁₀N₄O₃

SMILES:

OC(=O)c1ccccc1C(=O)NNc1ncccc1C#N

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.47 kcal/mol

Physical Properties
Molecular Weight: 282.259 g/mol	logS: -2.42561	SlogP: 1.40838	Reactive groups: 0

Topological Properties
Globularity: 0.0549659	Sterimol/B1: 2.50145	Sterimol/B2: 2.77924	Sterimol/B3: 3.76323
Sterimol/B4: 7.02736	Sterimol/L: 14.5233

Surface and Volume Properties
Accessible surface: 505.48	Positive charged surface: 287.554	Negative charged surface: 217.927	Volume: 250.5
Hydrophobic surface: 282.905	Hydrophilic surface: 222.575

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03911427
RSCI-ZINC00151310