MMsINC Database Search


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MMsINC code: MMs02138481

Type: Neutral
Formula: C₉H₆N₄

SMILES:

n1ccccc1NC=C(C#N)C#N

InChI:

InChI=1/C9H6N4/c10-5-8(6-11)7-13-9-3-1-2-4-12-9/h1-4,7H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2919 kcal/mol

Physical Properties
Molecular Weight: 170.175 g/mol	logS: -1.27136	SlogP: 1.42457	Reactive groups: 0

Topological Properties
Globularity: 9.12257e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09863	Sterimol/B3: 2.67414
Sterimol/B4: 5.56407	Sterimol/L: 12.5064

Surface and Volume Properties
Accessible surface: 372.966	Positive charged surface: 190.896	Negative charged surface: 182.07	Volume: 167.625
Hydrophobic surface: 183.921	Hydrophilic surface: 189.045

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.