MMsINC Database Search


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MMsINC code: MMs02659679

Type: Neutral
Formula: C₁₁H₈N₄

SMILES:

n1cnc(N)c(C#N)c1-c1ccccc1

InChI:

InChI=1/C11H8N4/c12-6-9-10(14-7-15-11(9)13)8-4-2-1-3-5-8/h1-5,7H,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1487 kcal/mol

Physical Properties
Molecular Weight: 196.213 g/mol	logS: -3.06599	SlogP: 1.59748	Reactive groups: 0

Topological Properties
Globularity: 0.0314566	Sterimol/B1: 2.59319	Sterimol/B2: 2.6193	Sterimol/B3: 4.49005
Sterimol/B4: 4.87365	Sterimol/L: 12.2372

Surface and Volume Properties
Accessible surface: 387.049	Positive charged surface: 227.76	Negative charged surface: 155.426	Volume: 188.75
Hydrophobic surface: 202.628	Hydrophilic surface: 184.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.