MMsINC Database Search


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MMsINC code: MMs02068969

Type: Neutral
Formula: C₁₉H₁₈N₆

SMILES:

n1cnc2n(nnc2c1N(Cc1ccccc1)Cc1ccccc1)C

InChI:

InChI=1/C19H18N6/c1-24-18-17(22-23-24)19(21-14-20-18)25(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.265 kcal/mol

Physical Properties
Molecular Weight: 330.395 g/mol	logS: -4.4925	SlogP: 3.8571	Reactive groups: 0

Topological Properties
Globularity: 0.120309	Sterimol/B1: 2.95268	Sterimol/B2: 3.28915	Sterimol/B3: 5.39666
Sterimol/B4: 8.14537	Sterimol/L: 15.3493

Surface and Volume Properties
Accessible surface: 558.941	Positive charged surface: 354.994	Negative charged surface: 203.946	Volume: 320.5
Hydrophobic surface: 453.7	Hydrophilic surface: 105.241

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.