MMsINC Database Search


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MMsINC code: MMs02136587

Type: Neutral
Formula: C₁₁H₁₀N₆

SMILES:

n1ccncc1C=1NC(NN=1)c1cccnc1

InChI:

InChI=1/C11H10N6/c1-2-8(6-12-3-1)10-15-11(17-16-10)9-7-13-4-5-14-9/h1-7,10,16H,(H,15,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.922 kcal/mol

Physical Properties
Molecular Weight: 226.243 g/mol	logS: 0.50096	SlogP: 0.5203	Reactive groups: 0

Topological Properties
Globularity: 0.0655648	Sterimol/B1: 2.11118	Sterimol/B2: 3.92091	Sterimol/B3: 3.97584
Sterimol/B4: 4.47327	Sterimol/L: 13.9948

Surface and Volume Properties
Accessible surface: 430.521	Positive charged surface: 325.923	Negative charged surface: 104.598	Volume: 209.5
Hydrophobic surface: 312.324	Hydrophilic surface: 118.197

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.