MMsINC Database Search


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MMsINC code: MMs03187759

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

n1ccccc1\C=N\Nc1ncccc1

InChI:

InChI=1/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7396 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -0.95481	SlogP: 1.9226	Reactive groups: 0

Topological Properties
Globularity: 1.09737e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09895	Sterimol/B3: 3.25655
Sterimol/B4: 4.60198	Sterimol/L: 14.4718

Surface and Volume Properties
Accessible surface: 432.55	Positive charged surface: 289.063	Negative charged surface: 143.486	Volume: 196.5
Hydrophobic surface: 350.398	Hydrophilic surface: 82.152

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.