MMsINC Database Search


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MMsINC code: MMs02642480

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

n1cc(N)cc(C#N)c1Nc1ccccc1

InChI:

InChI=1/C12H10N4/c13-7-9-6-10(14)8-15-12(9)16-11-4-2-1-3-5-11/h1-6,8H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0601 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -2.13013	SlogP: 2.27908	Reactive groups: 0

Topological Properties
Globularity: 0.0347212	Sterimol/B1: 2.70148	Sterimol/B2: 2.77725	Sterimol/B3: 2.97443
Sterimol/B4: 6.71921	Sterimol/L: 12.9102

Surface and Volume Properties
Accessible surface: 424.581	Positive charged surface: 260.078	Negative charged surface: 164.503	Volume: 205.125
Hydrophobic surface: 270.386	Hydrophilic surface: 154.195

Pharmacophoric Properties
Hydrogen bond donors: 2	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.