MMsINC Database Search


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MMsINC code: MMs03181469

Type: Neutral
Formula: C₁₁H₁₄N₆

SMILES:

[nH]1nc(-c2cccnc2)c(N=NN(C)C)c1C

InChI:

InChI=1/C11H14N6/c1-8-10(15-16-17(2)3)11(14-13-8)9-5-4-6-12-7-9/h4-7H,1-3H3,(H,13,14)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.027 kcal/mol

Physical Properties
Molecular Weight: 230.275 g/mol	logS: -1.11316	SlogP: 2.34042	Reactive groups: 0

Topological Properties
Globularity: 0.0387584	Sterimol/B1: 2.63436	Sterimol/B2: 2.8394	Sterimol/B3: 2.87452
Sterimol/B4: 7.47188	Sterimol/L: 13.0364

Surface and Volume Properties
Accessible surface: 460.351	Positive charged surface: 353.591	Negative charged surface: 106.76	Volume: 226.75
Hydrophobic surface: 374.826	Hydrophilic surface: 85.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.