MMsINC Database Search


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MMsINC code: MMs00445607

Type: Neutral
Formula: C₁₀H₇N₃

SMILES:

N(C=C(C#N)C#N)c1ccccc1

InChI:

InChI=1/C10H7N3/c11-6-9(7-12)8-13-10-4-2-1-3-5-10/h1-5,8,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5254 kcal/mol

Physical Properties
Molecular Weight: 169.187 g/mol	logS: -2.21824	SlogP: 2.02957	Reactive groups: 0

Topological Properties
Globularity: 1.08431e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09883	Sterimol/B3: 3.52333
Sterimol/B4: 4.71803	Sterimol/L: 12.5742

Surface and Volume Properties
Accessible surface: 382.442	Positive charged surface: 175.072	Negative charged surface: 207.37	Volume: 170.375
Hydrophobic surface: 220.307	Hydrophilic surface: 162.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.