MMsINC Database Search


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MMsINC code: MMs00098438

Type: Neutral
Formula: C₁₁H₁₀N₆

SMILES:

n1cnc2n(ncc2c1NN)-c1ccccc1

InChI:

InChI=1/C11H10N6/c12-16-10-9-6-15-17(11(9)14-7-13-10)8-4-2-1-3-5-8/h1-7H,12H2,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0679 kcal/mol

Physical Properties
Molecular Weight: 226.243 g/mol	logS: -3.0649	SlogP: 1.1011	Reactive groups: 0

Topological Properties
Globularity: 0.0181906	Sterimol/B1: 2.60689	Sterimol/B2: 2.66567	Sterimol/B3: 4.32765
Sterimol/B4: 4.44986	Sterimol/L: 14.5105

Surface and Volume Properties
Accessible surface: 431.214	Positive charged surface: 280.771	Negative charged surface: 144.42	Volume: 206.75
Hydrophobic surface: 269.262	Hydrophilic surface: 161.952

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