MMsINC Database Search


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MMsINC code: MMs01676842

Type: Tautomer
Formula: C₁₅H₂₀N₆

SMILES:

N1C(=NC(=NC1=N)CN1CCCC1)Nc1ccccc1C

InChI:

InChI=1/C15H20N6/c1-11-6-2-3-7-12(11)17-15-19-13(18-14(16)20-15)10-21-8-4-5-9-21/h2-3,6-7H,4-5,8-10H2,1H3,(H3,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3431 kcal/mol

Physical Properties
Molecular Weight: 284.367 g/mol	logS: -3.40865	SlogP: 1.79519	Reactive groups: 0

Topological Properties
Globularity: 0.0450924	Sterimol/B1: 2.55575	Sterimol/B2: 3.7698	Sterimol/B3: 4.82498
Sterimol/B4: 6.01431	Sterimol/L: 14.9479

Surface and Volume Properties
Accessible surface: 539.025	Positive charged surface: 389.876	Negative charged surface: 149.149	Volume: 281.75
Hydrophobic surface: 408.205	Hydrophilic surface: 130.82

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01676841
ENAMINE-ZINC06581086