MMsINC Database Search


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MMsINC code: MMs02795891

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

OC(=O)c1c2c(ncnc2N2CCN(CC2)c2ccccc2)ccc1

InChI:

InChI=1/C19H18N4O2/c24-19(25)15-7-4-8-16-17(15)18(21-13-20-16)23-11-9-22(10-12-23)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.577 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.21308	SlogP: 2.6546	Reactive groups: 0

Topological Properties
Globularity: 0.0915241	Sterimol/B1: 3.58826	Sterimol/B2: 3.61182	Sterimol/B3: 4.09539
Sterimol/B4: 5.89715	Sterimol/L: 16.5487

Surface and Volume Properties
Accessible surface: 539.238	Positive charged surface: 356.071	Negative charged surface: 179.579	Volume: 313.125
Hydrophobic surface: 400.903	Hydrophilic surface: 138.335

Pharmacophoric Properties
Hydrogen bond donors: 2	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.