MMsINC Database Search


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MMsINC code: MMs02300284

Type: Neutral
Formula: C₁₁H₁₂N₄

SMILES:

n1cncc(N)c1NCc1ccccc1

InChI:

InChI=1/C11H12N4/c12-10-7-13-8-15-11(10)14-6-9-4-2-1-3-5-9/h1-5,7-8H,6,12H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.987 kcal/mol

Physical Properties
Molecular Weight: 200.245 g/mol	logS: -1.88424	SlogP: 1.9373	Reactive groups: 0

Topological Properties
Globularity: 0.0971142	Sterimol/B1: 3.61711	Sterimol/B2: 3.61938	Sterimol/B3: 3.80112
Sterimol/B4: 4.6115	Sterimol/L: 13.3188

Surface and Volume Properties
Accessible surface: 423.368	Positive charged surface: 296.925	Negative charged surface: 126.443	Volume: 196.75
Hydrophobic surface: 291.168	Hydrophilic surface: 132.2

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.