MMsINC Database Search


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MMsINC code: MMs03232229

Type: Neutral
Formula: C₁₅H₁₈N₆

SMILES:

n1cccnc1NC(n1nnc2c1cccc2)C(C)(C)C

InChI:

InChI=1/C15H18N6/c1-15(2,3)13(18-14-16-9-6-10-17-14)21-12-8-5-4-7-11(12)19-20-21/h4-10,13H,1-3H3,(H,16,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8765 kcal/mol

Physical Properties
Molecular Weight: 282.351 g/mol	logS: -2.95932	SlogP: 2.9736	Reactive groups: 0

Topological Properties
Globularity: 0.188912	Sterimol/B1: 2.69429	Sterimol/B2: 3.36432	Sterimol/B3: 5.05495
Sterimol/B4: 5.47784	Sterimol/L: 14.5114

Surface and Volume Properties
Accessible surface: 504.903	Positive charged surface: 314.592	Negative charged surface: 190.311	Volume: 275
Hydrophobic surface: 376.802	Hydrophilic surface: 128.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.