MMsINC Database Search


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MMsINC code: MMs00071045

Type: Neutral
Formula: C₁₂H₁₈N₆

SMILES:

[nH]1nc(N=NN(CC)CC)c2c1nc(cc2C)C

InChI:

InChI=1/C12H18N6/c1-5-18(6-2)17-16-12-10-8(3)7-9(4)13-11(10)14-15-12/h7H,5-6H2,1-4H3,(H,13,14,15)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.756 kcal/mol

Physical Properties
Molecular Weight: 246.318 g/mol	logS: -3.24132	SlogP: 2.91524	Reactive groups: 0

Topological Properties
Globularity: 0.0392583	Sterimol/B1: 2.13147	Sterimol/B2: 2.57354	Sterimol/B3: 3.59173
Sterimol/B4: 6.74717	Sterimol/L: 15.3663

Surface and Volume Properties
Accessible surface: 494.225	Positive charged surface: 343.545	Negative charged surface: 144.74	Volume: 248.5
Hydrophobic surface: 370.258	Hydrophilic surface: 123.967

Pharmacophoric Properties
Hydrogen bond donors: 3	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.