MMsINC Database Search


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MMsINC code: MMs02656863

Type: Neutral
Formula: C₁₀H₁₀N₄

SMILES:

n1cnc(NN)cc1-c1ccccc1

InChI:

InChI=1/C10H10N4/c11-14-10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H,11H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9624 kcal/mol

Physical Properties
Molecular Weight: 186.218 g/mol	logS: -2.69499	SlogP: 1.4292	Reactive groups: 0

Topological Properties
Globularity: 0.00227096	Sterimol/B1: 2.097	Sterimol/B2: 2.20604	Sterimol/B3: 3.51004
Sterimol/B4: 5.24871	Sterimol/L: 13.3003

Surface and Volume Properties
Accessible surface: 393.275	Positive charged surface: 245.674	Negative charged surface: 142.066	Volume: 182.375
Hydrophobic surface: 229.369	Hydrophilic surface: 163.906

Pharmacophoric Properties
Hydrogen bond donors: 2	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.