MMsINC Database Search


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MMsINC code: MMs01746412

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CC)c1ccccc1

InChI:

InChI=1/C19H16N4O/c1-2-23-18-15(12-14-10-6-7-11-16(14)20-18)17(22-23)21-19(24)13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0403 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.99567	SlogP: 4.1231	Reactive groups: 0

Topological Properties
Globularity: 0.0139753	Sterimol/B1: 2.05606	Sterimol/B2: 2.47274	Sterimol/B3: 3.43742
Sterimol/B4: 9.76128	Sterimol/L: 16.974

Surface and Volume Properties
Accessible surface: 572.514	Positive charged surface: 331.973	Negative charged surface: 230.704	Volume: 306
Hydrophobic surface: 480.631	Hydrophilic surface: 91.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.