MMsINC Database Search


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MMsINC code: MMs02366544

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

n1cccnc1NC(C#N)c1ccccc1

InChI:

InChI=1/C12H10N4/c13-9-11(10-5-2-1-3-6-10)16-12-14-7-4-8-15-12/h1-8,11H,(H,14,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0903 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -2.83121	SlogP: 2.24888	Reactive groups: 0

Topological Properties
Globularity: 0.0755127	Sterimol/B1: 2.36758	Sterimol/B2: 3.41474	Sterimol/B3: 4.03624
Sterimol/B4: 5.54672	Sterimol/L: 13.8903

Surface and Volume Properties
Accessible surface: 434.537	Positive charged surface: 260.565	Negative charged surface: 173.972	Volume: 209.875
Hydrophobic surface: 328.933	Hydrophilic surface: 105.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.